3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C16H15NO3S — CID 76906343

IUPAC3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCc1cccc(NC(=O)c2ccc(C=CC(=O)O)s2)c1
InChIInChI=1S/C16H15NO3S/c1-2-11-4-3-5-12(10-11)17-16(20)14-8-6-13(21-14)7-9-15(18)19/h3-10H,2H2,1H3,(H,17,20)(H,18,19)
InChIKeySNJLKDPHFHIIAJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.66
Rot. Bonds5

About 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76906343) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76906343
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCc1cccc(NC(=O)c2ccc(C=CC(=O)O)s2)c1
InChIInChI=1S/C16H15NO3S/c1-2-11-4-3-5-12(10-11)17-16(20)14-8-6-13(21-14)7-9-15(18)19/h3-10H,2H2,1H3,(H,17,20)(H,18,19)
InChIKeySNJLKDPHFHIIAJ-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906875
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907271
3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906313
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907062
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906560
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114389191
2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
CID 123349577
(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107630203
3-[5-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76930156
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 76906343) is 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCc1cccc(NC(=O)c2ccc(C=CC(=O)O)s2)c1.
What is the InChIKey of 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is SNJLKDPHFHIIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-2-11-4-3-5-12(10-11)17-16(20)14-8-6-13(21-14)7-9-15(18)19/h3-10H,2H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76906343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).