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Chemical ID: 5819632

Cc1ccc(cc1)n2c(=O)c3c(c(sc3nc2SCC(=O)N4CCCC4)C)C

Chemical ID:

5819632

Name [?]:

8,9-dimethyl-3-(p-tolyl)-4-(pyrrolidin-1-ylcarbonylmethylsulfanyl)-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one

SMILES [?]:

Cc1ccc(cc1)n2c(=O)c3c(c(sc3nc2SCC(=O)N4CCCC4)C)C

InChi [?]:

InChI=1/C21H23N3O2S2/c1-13-6-8-16(9-7-13)24-20(26)18-14(2)15(3)28-19(18)22-21(24)27-12-17(25)23-10-4-5-11-23/h6-9H,4-5,10-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,27,24,25,3,7,4,6,23,26,19,2,12,13,5,20,11,15,9,17,16,22,8,21,10,18,14/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCCNCOCCCSCNCSCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d11s14;s15;s8d16;s17;s18;s19;d20;s20;s22;s23;s24;s22s25;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₃O₂S₂
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	12.478
Area:	622.567
Solvation:	-3.08614
Coulombic:	-39.4685

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	413.558
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.49
LogP (Chemaxon):	4.04

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