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Chemical ID: 6247044

CC1Cc2c(c(=O)n(c(n2)SCC(=O)N3CCCc4c3cccc4)c5ccccc5)S1

Chemical ID:

6247044

Name [?]:

3-(3,4-dihydro-2H-quinolin-1-ylcarbonylmethylsulfanyl)-8-methyl-4-phenyl-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-5-one

SMILES [?]:

CC1Cc2c(c(=O)n(c(n2)SCC(=O)N3CCCc4c3cccc4)c5ccccc5)S1

InChi [?]:

InChI=1/C24H23N3O2S2/c1-16-14-19-22(31-16)23(29)27(18-10-3-2-4-11-18)24(25-19)30-15-21(28)26-13-7-9-17-8-5-6-12-20(17)26/h2-6,8,10-12,16H,7,9,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,23,22,17,24,18,26,30,21,16,3,12,2,19,25,4,20,13,5,6,9,10,15,8,14,7,11,31/E:(3,4)(10,11)/rA:31cCCCCCCONCNSCCONCCCCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;d20;s21;d22;d19s23;s8;s25;d26;s27;d28;d25s29;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₂S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5642
Area:	648.19
Solvation:	-3.64055
Coulombic:	-40.1863

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	449.59
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.37
LogP (Chemaxon):	4.28

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