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Chemical ID: 6890691
Chemical ID:
6890691
Name [?]:
ethyl 3-[(3,4-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)Nc3ccc(c(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)22-14-7-6-11(2)12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,2,22,21,25,16,12,23,24,7,20,17,8,6,9,14,4,11,19,13,18,15,5,3,10/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;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O4S |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1931 |
Area: | 618.214 |
Solvation: | -4.26227 |
Coulombic: | -61.0277 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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