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

C15H13NO3S — CID 76907200

IUPAC3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C15H13NO3S/c17-14(18)9-7-12-6-8-13(20-12)15(19)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)
InChIKeyNUOLUOHOSHJJSH-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.78
Rot. Bonds5

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

3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 76907200) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID76907200
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C15H13NO3S/c17-14(18)9-7-12-6-8-13(20-12)15(19)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)
InChIKeyNUOLUOHOSHJJSH-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.78
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-fluorophenyl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907094
(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375185
(E)-3-[5-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 109375248
3-[5-(1,3-thiazol-4-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 77009155
3-[5-[(5-methylpyrazin-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76950586
3-[5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907015
3-[5-[(2-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76989072
3-[5-(3-methylbutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 54971190
3-[5-[2-(dimethylamino)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 54971487
3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
(E)-3-[5-(2,2,3,3-tetrafluoropropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106295453
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 76907200) is 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(C(=O)NCc2ccccc2)s1.
What is the InChIKey of 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NUOLUOHOSHJJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-14(18)9-7-12-6-8-13(20-12)15(19)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18).
What are the key properties of 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 287.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76907200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).