ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7347929

CCc1c(sc2c1c(=O)n(c(n2)SCC(=O)NC(CC)CC)c3ccc(cc3C)OC)C

Chemical ID:

7347929

Name [?]:

2-[[7-ethyl-4-(4-methoxy-2-methyl-phenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]-N-(1-ethylpropyl)acetamide

SMILES [?]:

CCc1c(sc2c1c(=O)n(c(n2)SCC(=O)NC(CC)CC)c3ccc(cc3C)OC)C

InChi [?]:

InChI=1/C24H31N3O3S2/c1-7-16(8-2)25-20(28)13-31-24-26-22-21(18(9-3)15(5)32-22)23(29)27(24)19-11-10-17(30-6)12-14(19)4/h10-12,16H,7-9,13H2,1-6H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:20,22,1,29,32,31,19,21,2,25,24,27,14,28,4,18,26,3,23,15,7,6,8,11,17,12,10,16,9,30,13,5/E:(1,2)(7,8)/rA:32nCCCCSCCCONCNSCCONCCCCCCCCCCCCOCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s10;s6d11;s11;s13;s14;d15;s15;s17;s18;s19;s18;s21;s10;s23;d24;s25;d26;d23s27;s28;s26;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₃O₃S₂
All Atoms:	63
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5882
Area:	707.221
Solvation:	-4.09232
Coulombic:	-51.6525

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	473.653
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.61
LogP (Chemaxon):	5.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value