ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate

C23H21FN2O4S — CID 1123345

IUPACethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C23H21FN2O4S/c1-4-30-23(29)18-14(3)19(21(28)25-17-12-8-7-11-16(17)24)31-22(18)26-20(27)15-10-6-5-9-13(15)2/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPYZXARQLHJOCQI-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.19
Rot. Bonds6

About ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate

ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate (PubChem CID 1123345) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
PubChem CID1123345
Molecular FormulaC23H21FN2O4S
Molecular Weight440.50 g/mol
Exact Mass440.12
IUPAC Nameethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2F)c1C
InChIInChI=1S/C23H21FN2O4S/c1-4-30-23(29)18-14(3)19(21(28)25-17-12-8-7-11-16(17)24)31-22(18)26-20(27)15-10-6-5-9-13(15)2/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPYZXARQLHJOCQI-UHFFFAOYSA-N
XLogP5.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
ethyl 2-[(2-fluorobenzoyl)amino]-5-[(2-methoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17065098
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[(4-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2167789
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 1335158
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 5-[(2-fluorophenyl)carbamoyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1087388
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-[(3-methylphenyl)carbamoyl]thiophene-3-carboxylate
CID 17064818
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
ethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2-[(2-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2906316
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1123323

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate (CID 1123345) is ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C(=O)Nc2ccccc2F)c1C.
What is the InChIKey of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate?
The InChIKey is PYZXARQLHJOCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-4-30-23(29)18-14(3)19(21(28)25-17-12-8-7-11-16(17)24)31-22(18)26-20(27)15-10-6-5-9-13(15)2/h5-12H,4H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate?
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1123345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).