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Chemical ID: 6247233

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)Nc4cccc(c4)F)CC(S3)C)C

Chemical ID:

6247233

Name [?]:

2-[[3-(3,5-dimethylphenyl)-8-methyl-2-oxo-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10-dien-4-yl]sulfanyl]-N-(3-fluorophenyl)-acetamide

SMILES [?]:

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)Nc4cccc(c4)F)CC(S3)C)C

InChi [?]:

InChI=1/C23H22FN3O2S2/c1-13-7-14(2)9-18(8-13)27-22(29)21-19(10-15(3)31-21)26-23(27)30-12-20(28)25-17-6-4-5-16(24)11-17/h4-9,11,15H,10,12H2,1-3H3,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,31,30,22,23,21,3,7,5,27,25,16,2,4,28,24,20,6,12,17,11,9,14,26,19,13,8,18,10,15,29/E:(1,2)(8,9)(13,14)/rA:31cCCCCCCCNCOCCNCSCCONCCCCCCFCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s8d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s12;s27;s11s28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂FN₃O₂S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2228
Area:	671.139
Solvation:	-4.55566
Coulombic:	-47.1043

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	455.57
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.06
LogP (Chemaxon):	5.21

Name Annotations

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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