3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide

C9H12ClNO2S — CID 56792389

IUPAC3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide
SMILESCCONC(=O)CCc1cc(Cl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-2-13-11-9(12)4-3-8-5-7(10)6-14-8/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyNBVABGMSHJNLQJ-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.40
Rot. Bonds5

About 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide

3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide (PubChem CID 56792389) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide.

Molecular Properties

Compound Name3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide
PubChem CID56792389
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide
SMILESCCONC(=O)CCc1cc(Cl)cs1
InChIInChI=1S/C9H12ClNO2S/c1-2-13-11-9(12)4-3-8-5-7(10)6-14-8/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyNBVABGMSHJNLQJ-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide?
The IUPAC name of 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide (CID 56792389) is 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide.
What is the SMILES notation for 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide?
The canonical SMILES for 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide is CCONC(=O)CCc1cc(Cl)cs1.
What is the InChIKey of 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide?
The InChIKey is NBVABGMSHJNLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-2-13-11-9(12)4-3-8-5-7(10)6-14-8/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide?
3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide has a molecular weight of 233.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorothiophen-2-yl)-N-ethoxypropanamide is sourced from PubChem (CID 56792389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).