1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone

C13H17ClOS — CID 114457393

IUPAC1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone
SMILESO=C(CC1CCCCCC1)c1sccc1Cl
InChIInChI=1S/C13H17ClOS/c14-11-7-8-16-13(11)12(15)9-10-5-3-1-2-4-6-10/h7-8,10H,1-6,9H2
InChIKeyHVDRIDJTCFTGPY-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.94
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone

1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone (PubChem CID 114457393) has the molecular formula C13H17ClOS and a molecular weight of 256.80 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone
PubChem CID114457393
Molecular FormulaC13H17ClOS
Molecular Weight256.80 g/mol
Exact Mass256.07
IUPAC Name1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone
SMILESO=C(CC1CCCCCC1)c1sccc1Cl
InChIInChI=1S/C13H17ClOS/c14-11-7-8-16-13(11)12(15)9-10-5-3-1-2-4-6-10/h7-8,10H,1-6,9H2
InChIKeyHVDRIDJTCFTGPY-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone 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

1-(3-chlorothiophen-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 107361387
(3-chlorothiophen-2-yl)-cyclopentylmethanone
CID 80530065
1-(2-chlorophenyl)-2-cyclohexylethanone
CID 62622311
N-(2-bromoethyl)-3-chloro-N-cyclohexylthiophene-2-carboxamide
CID 80659701
3-chloro-N-cyclopentyloxythiophene-2-carboxamide
CID 83235964
(3-chlorothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 80640844
2-cyclobutyl-1-(2-methylthiophen-3-yl)ethanone
CID 103168178
1-(1-benzothiophen-7-yl)-2-cycloheptylethanone
CID 115791021
3-chloro-N-(2-chloroethyl)-N-cyclopropylthiophene-2-carboxamide
CID 80641189
3-chloro-N-(2-chloroethyl)-N-cyclobutylthiophene-2-carboxamide
CID 102872856
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopentylethanone
CID 80531816
[2-(bromomethyl)azepan-1-yl]-(3-chlorothiophen-2-yl)methanone
CID 116639344

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone (CID 114457393) is 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone is O=C(CC1CCCCCC1)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone?
The InChIKey is HVDRIDJTCFTGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClOS/c14-11-7-8-16-13(11)12(15)9-10-5-3-1-2-4-6-10/h7-8,10H,1-6,9H2.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone?
1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone has a molecular weight of 256.80 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-cycloheptylethanone is sourced from PubChem (CID 114457393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).