Chemical ID: 6898234

CCOC(=O)c1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3C)C)C
Chemical ID:
6898234
Name [?]:
ethyl 3-[1-[(2,4-dimethylphenyl)carbamoyl]ethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3C)C)C
InChi [?]:
InChI=1/C21H23N3O4S/c1-6-28-21(27)17-13(4)16-19(29-17)22-10-24(20(16)26)14(5)18(25)23-15-8-7-11(2)9-12(15)3/h7-10,14H,6H2,1-5H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,17,2,23,22,25,12,24,26,7,16,21,8,6,18,9,14,4,11,20,13,19,15,5,3,10/rA:29cCCOCOCCCCSNCNCOCCCONCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;s16;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O4S
All Atoms:52
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.2821
Area:637.155
Solvation:-3.64675
Coulombic:-62.3725
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:413.491
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.21
LogP (Chemaxon):2.97

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Descriptor Annotations

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