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

C11H13NO3S — CID 77007293

IUPAC3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCCNC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C11H13NO3S/c1-2-6-12-11(15)10-8(5-7-16-10)3-4-9(13)14/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)
InChIKeyQSNQBBPYKVDJMI-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.99
Rot. Bonds5

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

3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007293) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77007293
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCCCNC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C11H13NO3S/c1-2-6-12-11(15)10-8(5-7-16-10)3-4-9(13)14/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)
InChIKeyQSNQBBPYKVDJMI-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.99
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-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
(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
(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-[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
(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106407636
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 77007293) is 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is CCCNC(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is QSNQBBPYKVDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-6-12-11(15)10-8(5-7-16-10)3-4-9(13)14/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).