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

C23H21ClN2O5S — CID 1104803

IUPACethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C23H21ClN2O5S/c1-4-31-23(29)18-13(2)19(21(28)25-16-6-5-7-17(12-16)30-3)32-22(18)26-20(27)14-8-10-15(24)11-9-14/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyXVBFHOMQZKOVBQ-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.40
Rot. Bonds7

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

ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 1104803) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID1104803
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Nameethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C
InChIInChI=1S/C23H21ClN2O5S/c1-4-31-23(29)18-13(2)19(21(28)25-16-6-5-7-17(12-16)30-3)32-22(18)26-20(27)14-8-10-15(24)11-9-14/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyXVBFHOMQZKOVBQ-UHFFFAOYSA-N
XLogP5.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 1104803) is ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C.
What is the InChIKey of ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is XVBFHOMQZKOVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-4-31-23(29)18-13(2)19(21(28)25-16-6-5-7-17(12-16)30-3)32-22(18)26-20(27)14-8-10-15(24)11-9-14/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorobenzoyl)amino]-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1104803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).