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

C11H13NO3S — CID 109375185

IUPAC(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCNC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-2-7-12-11(15)9-5-3-8(16-9)4-6-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)/b6-4+
InChIKeyMCVMEWRAZPBJRC-GQCTYLIASA-N
MW239.30 g/mol
LogP1.99
Rot. Bonds5

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

(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 109375185) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID109375185
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name(E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCNC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO3S/c1-2-7-12-11(15)9-5-3-8(16-9)4-6-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)/b6-4+
InChIKeyMCVMEWRAZPBJRC-GQCTYLIASA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 109375185) is (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CCCNC(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is MCVMEWRAZPBJRC-GQCTYLIASA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-7-12-11(15)9-5-3-8(16-9)4-6-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)/b6-4+.
What are the key properties of (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(propylcarbamoyl)thiophen-2-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 (E)-3-[5-(propylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 109375185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).