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Chemical ID: 4821739

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)NCc3ccccc3)c4ccccc4)C

Chemical ID:

4821739

Name [?]:

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

SMILES [?]:

Cc1c(sc2c1c(=O)n(c(n2)SCC(=O)NCc3ccccc3)c4ccccc4)C

InChi [?]:

InChI=1/C23H21N3O2S2/c1-15-16(2)30-21-20(15)22(28)26(18-11-7-4-8-12-18)23(25-21)29-14-19(27)24-13-17-9-5-3-6-10-17/h3-12H,13-14H2,1-2H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,30,21,27,20,22,26,28,19,23,25,29,17,13,2,3,18,24,14,6,5,7,10,16,11,9,15,8,12,4/E:(5,6)(7,8)(9,10)(11,12)/rA:30nCCCSCCCONCNSCCONCCCCCCCCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s9;s24;d25;s26;d27;d24s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₃O₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4615
Area:	663.501
Solvation:	-3.12599
Coulombic:	-46.2954

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	435.564
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.12
LogP (Chemaxon):	4.78

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value