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Chemical ID: 6247222

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)NCc4ccco4)CC(S3)C)C

Chemical ID:

6247222

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-(2-furylmethyl)acetamide

SMILES [?]:

Cc1cc(cc(c1)n2c(=O)c3c(nc2SCC(=O)NCc4ccco4)CC(S3)C)C

InChi [?]:

InChI=1/C22H23N3O3S2/c1-13-7-14(2)9-16(8-13)25-21(27)20-18(10-15(3)30-20)24-22(25)29-12-19(26)23-11-17-5-4-6-28-17/h4-9,15H,10-12H2,1-3H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,30,29,23,22,24,3,7,5,26,20,16,2,4,27,6,21,12,17,11,9,14,19,13,8,18,10,25,15,28/E:(1,2)(8,9)(13,14)/rA:30cCCCCCCCNCOCCNCSCCONCCCCCOCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s8d13;s14;s15;s16;d17;s17;s19;s20;d21;s22;d23;s21s24;s12;s26;s11s27;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₃S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2708
Area:	679.065
Solvation:	-4.70587
Coulombic:	-50.1494

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	441.568
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.74
LogP (Chemaxon):	3.64

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

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

Chemical Mix	Source	External ID	Descriptor	Value