Chemical ID: 6883993

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OC(C)C)C
Chemical ID:
6883993
Name [?]:
isopropyl 2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C21H24N2O3S/c1-11(2)26-21(25)14(5)23-10-22-19-18(20(23)24)17(15(6)27-19)16-8-7-12(3)13(4)9-16/h7-11,14H,1-6H3
InChi Info:
AuxInfo=1/0/N:25,26,1,8,20,27,3,4,6,17,24,2,7,19,10,5,9,13,12,14,21,18,16,15,22,23,11/E:(1,2)/rA:27cCCCCCCCCCCSCCCONCNCCCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;s24;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O3S
All Atoms:51
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:12.2305
Area:596.603
Solvation:-2.68457
Coulombic:-42.4286
Bond Count [?]
All:29
Single:21
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:384.493
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.88
LogP (Chemaxon):4.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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