Chemical ID: 6761446

CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)Nc3cc(cc(c3)C)C)C
Chemical ID:
6761446
Name [?]:
ethyl 3-[(3,5-dimethylphenyl)carbamoylmethyl]-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)CC(=O)Nc3cc(cc(c3)C)C)C
InChi [?]:
InChI=1/C20H21N3O4S/c1-5-27-20(26)17-13(4)16-18(28-17)21-10-23(19(16)25)9-15(24)22-14-7-11(2)6-12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,27,28,2,23,25,21,16,12,24,22,7,20,17,8,6,9,14,4,11,19,13,18,15,5,3,10/E:(2,3)(7,8)(11,12)/rA:28nCCOCOCCCCSNCNCOCCONCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O4S
All Atoms:49
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.3328
Area:623.934
Solvation:-4.26553
Coulombic:-61.0668
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:399.465
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.89
LogP (Chemaxon):3.08

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Descriptor Annotations

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