3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

C15H21NO3S — CID 79691741

IUPAC3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCC(C)NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-3-4-5-6-11(2)16-15(19)12-9-13(20-10-12)7-8-14(17)18/h7-11H,3-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHQDOTUWPASELSR-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.54
Rot. Bonds8

About 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid

3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 79691741) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID79691741
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCC(C)NC(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C15H21NO3S/c1-3-4-5-6-11(2)16-15(19)12-9-13(20-10-12)7-8-14(17)18/h7-11H,3-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHQDOTUWPASELSR-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(heptan-2-ylcarbamoyl)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

Related Compounds

(1r)-1-(2-Thiophen-2-Yl-Acetylamino)-1-(3-(2-Carboxyvinyl)-Phenyl) Methylboronic Acid
CID 24873522
N-(2-ethylhexyl)-2-thiophenecarboxamide
CID 2915198
N-cyclooctylthiophene-2-carboxamide
CID 673377
Methyl 4-methyl-2-(2-thienylcarbonylamino)pentanoate
CID 2916225
3-methyl-N-(2-methylcyclohexyl)thiophene-2-carboxamide
CID 25162656
N-cycloheptylthiophene-2-carboxamide
CID 2057917
Thiophene-2-carboxylic acid (2-cyclopentyl-ethyl)-amide
CID 774817
N-[1-(4-ethylphenyl)ethyl]thiophene-2-carboxamide
CID 3504524
N-(1-phenylethyl)thiophene-2-carboxamide
CID 2818070
N-[2-(dimethylamino)ethyl]-5-ethyl-3-thiophenecarboxamide
CID 1247079
N-(1-methyl-2-phenyl-2-sulfanylethyl)-2-thiophenecarboxamide
CID 4187791
3-methyl-N-(1-phenylethyl)thiophene-2-carboxamide
CID 4030009

Frequently Asked Questions

What is the IUPAC name of 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid (CID 79691741) is 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is CCCCCC(C)NC(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is HQDOTUWPASELSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-4-5-6-11(2)16-15(19)12-9-13(20-10-12)7-8-14(17)18/h7-11H,3-6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid?
3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79691741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).