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

C16H21NO3S — CID 79690977

IUPAC3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCCCC1NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-2-11-5-3-4-6-14(11)17-16(20)12-9-13(21-10-12)7-8-15(18)19/h7-11,14H,2-6H2,1H3,(H,17,20)(H,18,19)
InChIKeyXJBOEMXYHVUQJB-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.54
Rot. Bonds5

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

3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79690977) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79690977
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1CCCCC1NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C16H21NO3S/c1-2-11-5-3-4-6-14(11)17-16(20)12-9-13(21-10-12)7-8-15(18)19/h7-11,14H,2-6H2,1H3,(H,17,20)(H,18,19)
InChIKeyXJBOEMXYHVUQJB-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.54
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-ethylcyclohexyl)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-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79690977) is 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCC1CCCCC1NC(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XJBOEMXYHVUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-11-5-3-4-6-14(11)17-16(20)12-9-13(21-10-12)7-8-15(18)19/h7-11,14H,2-6H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79690977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).