ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate

C27H23NO3S — CID 2324637

IUPACethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C27H23NO3S/c1-3-31-27(30)23-18(2)25(32-26(23)28-22-12-8-5-9-13-22)24(29)21-16-14-20(15-17-21)19-10-6-4-7-11-19/h4-17,28H,3H2,1-2H3
InChIKeyCUWBCVHSFZQPFA-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.87
Rot. Bonds7

About ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate

ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate (PubChem CID 2324637) has the molecular formula C27H23NO3S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
PubChem CID2324637
Molecular FormulaC27H23NO3S
Molecular Weight441.55 g/mol
Exact Mass441.14
IUPAC Nameethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1C
InChIInChI=1S/C27H23NO3S/c1-3-31-27(30)23-18(2)25(32-26(23)28-22-12-8-5-9-13-22)24(29)21-16-14-20(15-17-21)19-10-6-4-7-11-19/h4-17,28H,3H2,1-2H3
InChIKeyCUWBCVHSFZQPFA-UHFFFAOYSA-N
XLogP6.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 2-anilino-4-methyl-5-[(5-phenyldiazenyl-1,3-thiazol-2-yl)carbamoyl]thiophene-3-carboxylate
CID 139226047
[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone
CID 100817059
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-anilino-5-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-4-phenylthiophene-3-carboxylate
CID 164627768
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate (CID 2324637) is ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate is CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)c2ccc(-c3ccccc3)cc2)c1C.
What is the InChIKey of ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate?
The InChIKey is CUWBCVHSFZQPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3S/c1-3-31-27(30)23-18(2)25(32-26(23)28-22-12-8-5-9-13-22)24(29)21-16-14-20(15-17-21)19-10-6-4-7-11-19/h4-17,28H,3H2,1-2H3.
What are the key properties of ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate?
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate is sourced from PubChem (CID 2324637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).