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Chemical ID: 6246994

CC1Cc2c(c(=O)n(c(n2)SCC(=O)NCc3ccco3)CCc4ccccc4)S1

Chemical ID:

6246994

Name [?]:

N-(2-furylmethyl)-2-[(8-methyl-5-oxo-4-phenethyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl)sulfanyl]acetamide

SMILES [?]:

CC1Cc2c(c(=O)n(c(n2)SCC(=O)NCc3ccco3)CCc4ccccc4)S1

InChi [?]:

InChI=1/C22H23N3O3S2/c1-15-12-18-20(30-15)21(27)25(10-9-16-6-3-2-4-7-16)22(24-18)29-14-19(26)23-13-17-8-5-11-28-17/h2-8,11,15H,9-10,12-14H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,19,25,29,18,23,22,20,3,16,12,2,24,17,4,13,5,6,9,15,10,8,14,7,21,11,30/E:(3,4)(6,7)/rA:30cCCCCCCONCNSCCONCCCCCOCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s8;s22;s23;s24;d25;s26;d27;d24s28;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.6027
Area:	683.27
Solvation:	-4.47907
Coulombic:	-51.7969

Bond Count [?]

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

Chemical Properties

Molecular Weight:	441.568
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.17
LogP (Chemaxon):	3.32

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

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

Chemical Mix	Source	External ID	Descriptor	Value