ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7251677

CCc1c(sc2c1c(=O)n(c(n2)SCC(=O)NC3CC3)c4ccc(cc4C)O)C

Chemical ID:

7251677

Name [?]:

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

SMILES [?]:

CCc1c(sc2c1c(=O)n(c(n2)SCC(=O)NC3CC3)c4ccc(cc4C)O)C

InChi [?]:

InChI=1/C21H23N3O3S2/c1-4-15-12(3)29-19-18(15)20(27)24(16-8-7-14(25)9-11(16)2)21(23-19)28-10-17(26)22-13-5-6-13/h7-9,13,25H,4-6,10H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,27,29,2,19,20,23,22,25,14,26,4,18,24,3,21,15,7,6,8,11,17,12,10,28,16,9,13,5/E:(5,6)/rA:29nCCCCSCCCONCNSCCONCCCCCCCCCCOC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;s10;s6d11;s11;s13;s14;d15;s15;s17;s18;s18s19;s10;s21;d22;s23;d24;d21s25;s26;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₃S₂
All Atoms:	52
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2912
Area:	643.464
Solvation:	-3.79541
Coulombic:	-59.4622

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	429.558
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.24
LogP (Chemaxon):	3.98

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