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

C11H13NO4S — CID 94231067

IUPAC(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CCO)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO4S/c1-12(6-7-13)11(16)9-4-2-8(17-9)3-5-10(14)15/h2-5,13H,6-7H2,1H3,(H,14,15)/b5-3+
InChIKeyKPDXQQRWPMFHJO-HWKANZROSA-N
MW255.29 g/mol
LogP0.91
Rot. Bonds5

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

(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 94231067) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID94231067
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(CCO)C(=O)c1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C11H13NO4S/c1-12(6-7-13)11(16)9-4-2-8(17-9)3-5-10(14)15/h2-5,13H,6-7H2,1H3,(H,14,15)/b5-3+
InChIKeyKPDXQQRWPMFHJO-HWKANZROSA-N
XLogP0.91
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.91
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-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 94231067) is (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CN(CCO)C(=O)c1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KPDXQQRWPMFHJO-HWKANZROSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-12(6-7-13)11(16)9-4-2-8(17-9)3-5-10(14)15/h2-5,13H,6-7H2,1H3,(H,14,15)/b5-3+.
What are the key properties of (E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[2-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 255.29 g/mol, XLogP of 0.91, 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-hydroxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 94231067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).