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

C15H13NO3S2 — CID 107642897

IUPAC(E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCSc1ccccc1NC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C15H13NO3S2/c1-20-12-5-3-2-4-11(12)16-15(19)13-8-6-10(21-13)7-9-14(17)18/h2-9H,1H3,(H,16,19)(H,17,18)/b9-7+
InChIKeyAWXMHJZZWKHOJT-VQHVLOKHSA-N
MW319.41 g/mol
LogP3.82
Rot. Bonds5

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

(E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 107642897) has the molecular formula C15H13NO3S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID107642897
Molecular FormulaC15H13NO3S2
Molecular Weight319.41 g/mol
Exact Mass319.03
IUPAC Name(E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCSc1ccccc1NC(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C15H13NO3S2/c1-20-12-5-3-2-4-11(12)16-15(19)13-8-6-10(21-13)7-9-14(17)18/h2-9H,1H3,(H,16,19)(H,17,18)/b9-7+
InChIKeyAWXMHJZZWKHOJT-VQHVLOKHSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 107642897) is (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CSc1ccccc1NC(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AWXMHJZZWKHOJT-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H13NO3S2/c1-20-12-5-3-2-4-11(12)16-15(19)13-8-6-10(21-13)7-9-14(17)18/h2-9H,1H3,(H,16,19)(H,17,18)/b9-7+.
What are the key properties of (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 319.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107642897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).