ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C23H21ClN2O4S — CID 17064615

IUPACethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C23H21ClN2O4S/c1-3-30-23(29)18-14(2)19(21(28)25-13-15-9-5-4-6-10-15)31-22(18)26-20(27)16-11-7-8-12-17(16)24/h4-12H,3,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyWDUVPHIEKOLACT-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.07
Rot. Bonds7

About ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17064615) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17064615
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Nameethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NCc2ccccc2)c1C
InChIInChI=1S/C23H21ClN2O4S/c1-3-30-23(29)18-14(2)19(21(28)25-13-15-9-5-4-6-10-15)31-22(18)26-20(27)16-11-7-8-12-17(16)24/h4-12H,3,13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyWDUVPHIEKOLACT-UHFFFAOYSA-N
XLogP5.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(benzylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 17061863
ethyl 5-(benzylcarbamoyl)-2-[(3-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17065063
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 2-(benzylcarbamoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 10544569
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
methyl 2-[(2-chlorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061365
ethyl 4-methyl-2-[(4-methylbenzoyl)amino]-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061547
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 17064615) is ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C(=O)NCc2ccccc2)c1C.
What is the InChIKey of ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is WDUVPHIEKOLACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-3-30-23(29)18-14(2)19(21(28)25-13-15-9-5-4-6-10-15)31-22(18)26-20(27)16-11-7-8-12-17(16)24/h4-12H,3,13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 456.95 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylcarbamoyl)-2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17064615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).