3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H17NO4S — CID 79691743

IUPAC3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(CCO)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-9(2)14(5-6-15)13(18)10-7-11(19-8-10)3-4-12(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyOZEVCFQFZNRTTD-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.69
Rot. Bonds6

About 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79691743) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79691743
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)N(CCO)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO4S/c1-9(2)14(5-6-15)13(18)10-7-11(19-8-10)3-4-12(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyOZEVCFQFZNRTTD-UHFFFAOYSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.69
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 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79691743) is 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC(C)N(CCO)C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is OZEVCFQFZNRTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(2)14(5-6-15)13(18)10-7-11(19-8-10)3-4-12(16)17/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79691743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).