ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5187366

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4OC)C

Chemical ID:

5187366

Name [?]:

2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(2-methoxyphenyl)-acetamide

SMILES [?]:

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4OC)C

InChi [?]:

InChI=1/C24H23N3O3S/c1-14-9-10-17(11-15(14)2)21-16(3)31-23-22(21)24(29)27(13-25-23)12-20(28)26-18-7-5-6-8-19(18)30-4/h5-11,13H,12H2,1-4H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,8,31,30,25,26,24,27,3,4,6,19,17,2,7,10,5,23,28,20,9,13,12,14,18,22,16,21,15,29,11/rA:31nCCCCCCCCCCSCCCONCNCCONCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4462
Area:	649.889
Solvation:	-4.80107
Coulombic:	-50.6066

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	433.524
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.42
LogP (Chemaxon):	4.41

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