3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C14H19NO3S — CID 77022102

IUPAC3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCCCCCNC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-4-5-9-15-14(18)13-11(8-10-19-13)6-7-12(16)17/h6-8,10H,2-5,9H2,1H3,(H,15,18)(H,16,17)
InChIKeyICGQBBNVHLGJDT-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.16
Rot. Bonds8

About 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77022102) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77022102
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCCCCCNC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-2-3-4-5-9-15-14(18)13-11(8-10-19-13)6-7-12(16)17/h6-8,10H,2-5,9H2,1H3,(H,15,18)(H,16,17)
InChIKeyICGQBBNVHLGJDT-UHFFFAOYSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
CID 76914025
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
3-[2-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007768
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 77022102) is 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is CCCCCCNC(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is ICGQBBNVHLGJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-3-4-5-9-15-14(18)13-11(8-10-19-13)6-7-12(16)17/h6-8,10H,2-5,9H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77022102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).