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

C13H17NO3S — CID 94231052

IUPAC(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC(CC)NC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H17NO3S/c1-3-9(4-2)14-13(17)11-7-5-10(18-11)6-8-12(15)16/h5-9H,3-4H2,1-2H3,(H,14,17)(H,15,16)/b8-6+
InChIKeyAXMPRKSTGDXXKT-SOFGYWHQSA-N
MW267.35 g/mol
LogP2.76
Rot. Bonds6

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

(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 94231052) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID94231052
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCC(CC)NC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C13H17NO3S/c1-3-9(4-2)14-13(17)11-7-5-10(18-11)6-8-12(15)16/h5-9H,3-4H2,1-2H3,(H,14,17)(H,15,16)/b8-6+
InChIKeyAXMPRKSTGDXXKT-SOFGYWHQSA-N
XLogP2.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.76
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-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 94231052) is (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CCC(CC)NC(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AXMPRKSTGDXXKT-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-9(4-2)14-13(17)11-7-5-10(18-11)6-8-12(15)16/h5-9H,3-4H2,1-2H3,(H,14,17)(H,15,16)/b8-6+.
What are the key properties of (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(pentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 94231052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).