ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C22H18ClFN2O4S — CID 1007194

IUPACethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C22H18ClFN2O4S/c1-3-30-22(29)17-12(2)18(20(28)25-14-8-6-7-13(23)11-14)31-21(17)26-19(27)15-9-4-5-10-16(15)24/h4-11H,3H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyXHYNKEHIBPJYBW-UHFFFAOYSA-N
MW460.91 g/mol
LogP5.53
Rot. Bonds6

About ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 1007194) has the molecular formula C22H18ClFN2O4S and a molecular weight of 460.91 g/mol. Its IUPAC name is ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID1007194
Molecular FormulaC22H18ClFN2O4S
Molecular Weight460.91 g/mol
Exact Mass460.07
IUPAC Nameethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C22H18ClFN2O4S/c1-3-30-22(29)17-12(2)18(20(28)25-14-8-6-7-13(23)11-14)31-21(17)26-19(27)15-9-4-5-10-16(15)24/h4-11H,3H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyXHYNKEHIBPJYBW-UHFFFAOYSA-N
XLogP5.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.91
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 1007194) is ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C(=O)Nc2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is XHYNKEHIBPJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S/c1-3-30-22(29)17-12(2)18(20(28)25-14-8-6-7-13(23)11-14)31-21(17)26-19(27)15-9-4-5-10-16(15)24/h4-11H,3H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 460.91 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1007194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).