ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate

C27H23NO3S — CID 3119760

IUPACethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C27H23NO3S/c1-2-31-27(30)23-22(18-19-12-6-3-7-13-19)24(20-14-8-4-9-15-20)32-26(23)28-25(29)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3,(H,28,29)
InChIKeyDNFOUYUSLYCCNP-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.43
Rot. Bonds7

About ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate

ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate (PubChem CID 3119760) has the molecular formula C27H23NO3S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
PubChem CID3119760
Molecular FormulaC27H23NO3S
Molecular Weight441.55 g/mol
Exact Mass441.14
IUPAC Nameethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2)sc(-c2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C27H23NO3S/c1-2-31-27(30)23-22(18-19-12-6-3-7-13-19)24(20-14-8-4-9-15-20)32-26(23)28-25(29)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3,(H,28,29)
InChIKeyDNFOUYUSLYCCNP-UHFFFAOYSA-N
XLogP6.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-acetyl-2-benzamido-4-phenylthiophene-3-carboxylate
CID 1118697
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 2-benzamido-5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 994187
ethyl 2-benzamido-4,4-dimethyl-6,7-dihydro-5H-1-benzothiophene-3-carboxylate
CID 139391610
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 28693599
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate (CID 3119760) is ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2)sc(-c2ccccc2)c1Cc1ccccc1.
What is the InChIKey of ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate?
The InChIKey is DNFOUYUSLYCCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3S/c1-2-31-27(30)23-22(18-19-12-6-3-7-13-19)24(20-14-8-4-9-15-20)32-26(23)28-25(29)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3,(H,28,29).
What are the key properties of ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate?
ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-4-benzyl-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3119760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).