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

C23H21FN2O5S — CID 994174

IUPACethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H21FN2O5S/c1-4-31-23(29)18-13(2)19(21(28)25-16-8-10-17(30-3)11-9-16)32-22(18)26-20(27)14-6-5-7-15(24)12-14/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPKMDYDDJFVFNST-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.89
Rot. Bonds7

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

ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 994174) has the molecular formula C23H21FN2O5S and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID994174
Molecular FormulaC23H21FN2O5S
Molecular Weight456.50 g/mol
Exact Mass456.12
IUPAC Nameethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H21FN2O5S/c1-4-31-23(29)18-13(2)19(21(28)25-16-8-10-17(30-3)11-9-16)32-22(18)26-20(27)14-6-5-7-15(24)12-14/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPKMDYDDJFVFNST-UHFFFAOYSA-N
XLogP4.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
ethyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1010754
N-(4-methoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047277
Ethyl 5-amino-4-((2-methoxyphenyl)carbamoyl)-3-methylthiophene-2-carboxylate
CID 828966
Ethyl 2-amino-5-[(3-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714560
Ethyl 2-amino-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 709464
5-(4-Fluoro-phenylcarbamoyl)-2-[(furan-2-carbonyl)-amino]-4-methyl-thiophene-3-carboxylic acid methyl ester
CID 650344
Ethyl 2-amino-5-(1,3-benzodioxol-5-ylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 846401
ethyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1038203
Methyl 2-acetamido-5-[(2-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1071060
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 1130885
Methyl 2-acetamido-5-[(4-ethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130974

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 994174) is ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)Nc2ccc(OC)cc2)c1C.
What is the InChIKey of ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is PKMDYDDJFVFNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5S/c1-4-31-23(29)18-13(2)19(21(28)25-16-8-10-17(30-3)11-9-16)32-22(18)26-20(27)14-6-5-7-15(24)12-14/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorobenzoyl)amino]-5-[(4-methoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 994174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).