3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H19NO3S — CID 79692507

IUPAC3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CCC(NC(=O)c2csc(C=CC(=O)O)c2)C1C
InChIInChI=1S/C15H19NO3S/c1-9-3-5-13(10(9)2)16-15(19)11-7-12(20-8-11)4-6-14(17)18/h4,6-10,13H,3,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBMGYSCSIQOUPTB-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.01
Rot. Bonds4

About 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79692507) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79692507
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1CCC(NC(=O)c2csc(C=CC(=O)O)c2)C1C
InChIInChI=1S/C15H19NO3S/c1-9-3-5-13(10(9)2)16-15(19)11-7-12(20-8-11)4-6-14(17)18/h4,6-10,13H,3,5H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBMGYSCSIQOUPTB-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79692507) is 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC1CCC(NC(=O)c2csc(C=CC(=O)O)c2)C1C.
What is the InChIKey of 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BMGYSCSIQOUPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-3-5-13(10(9)2)16-15(19)11-7-12(20-8-11)4-6-14(17)18/h4,6-10,13H,3,5H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dimethylcyclopentyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79692507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).