ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

C25H26N2O4S — CID 1123323

IUPACethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C
InChIInChI=1S/C25H26N2O4S/c1-4-31-25(30)21-17(3)22(23(29)26-19-13-9-8-10-16(19)2)32-24(21)27-20(28)15-14-18-11-6-5-7-12-18/h5-13H,4,14-15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyTVLWKXZIALXACK-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.37
Rot. Bonds8

About ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate

ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (PubChem CID 1123323) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
PubChem CID1123323
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Nameethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C
InChIInChI=1S/C25H26N2O4S/c1-4-31-25(30)21-17(3)22(23(29)26-19-13-9-8-10-16(19)2)32-24(21)27-20(28)15-14-18-11-6-5-7-12-18/h5-13H,4,14-15H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyTVLWKXZIALXACK-UHFFFAOYSA-N
XLogP5.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-[(2,4-dimethylphenyl)carbamoyl]-4-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 28694064
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-[(2-naphthalen-1-yloxyacetyl)amino]thiophene-3-carboxylate
CID 3859687
ethyl 2-[[2-(2-benzylanilino)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 42070530
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[3-(4-methylphenyl)propanoylamino]thiophene-2,4-dicarboxylate
CID 28694305
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 1335158
ethyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-[(2-methylbenzoyl)amino]thiophene-3-carboxylate
CID 1123345
ethyl 2-benzamido-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 2170543
ethyl 2-[3-(3,4-difluorophenyl)propanoylamino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 46686797
ethyl 5-[(2-methoxyphenyl)carbamoyl]-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 1038818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate (CID 1123323) is ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccccc2)sc(C(=O)Nc2ccccc2C)c1C.
What is the InChIKey of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
The InChIKey is TVLWKXZIALXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-4-31-25(30)21-17(3)22(23(29)26-19-13-9-8-10-16(19)2)32-24(21)27-20(28)15-14-18-11-6-5-7-12-18/h5-13H,4,14-15H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate?
ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-[(2-methylphenyl)carbamoyl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylate is sourced from PubChem (CID 1123323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).