3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C12H13NO3S — CID 79692105

IUPAC3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NC2CCC2)cs1
InChIInChI=1S/C12H13NO3S/c14-11(15)5-4-10-6-8(7-17-10)12(16)13-9-2-1-3-9/h4-7,9H,1-3H2,(H,13,16)(H,14,15)
InChIKeyQZNTYRLPUWHOAT-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.13
Rot. Bonds4

About 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692105) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79692105
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(C(=O)NC2CCC2)cs1
InChIInChI=1S/C12H13NO3S/c14-11(15)5-4-10-6-8(7-17-10)12(16)13-9-2-1-3-9/h4-7,9H,1-3H2,(H,13,16)(H,14,15)
InChIKeyQZNTYRLPUWHOAT-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.13
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-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691753
3-[4-[(2,3-dimethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692290
3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692507
3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690977
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
3-[4-(cyclobutylcarbamoyl)phenyl]prop-2-enoic acid
CID 76943368
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690462
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79692105) is 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1cc(C(=O)NC2CCC2)cs1.
What is the InChIKey of 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is QZNTYRLPUWHOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-11(15)5-4-10-6-8(7-17-10)12(16)13-9-2-1-3-9/h4-7,9H,1-3H2,(H,13,16)(H,14,15).
What are the key properties of 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 251.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).