2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone

C17H25NO2S — CID 111538762

IUPAC2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)CC2(O)CCCCC2)s1
InChIInChI=1S/C17H25NO2S/c1-13-7-8-15(21-13)14-6-5-11-18(14)16(19)12-17(20)9-3-2-4-10-17/h7-8,14,20H,2-6,9-12H2,1H3
InChIKeyCTFRBGGWSYQRIH-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.81
Rot. Bonds3

About 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone

2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 111538762) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID111538762
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)CC2(O)CCCCC2)s1
InChIInChI=1S/C17H25NO2S/c1-13-7-8-15(21-13)14-6-5-11-18(14)16(19)12-17(20)9-3-2-4-10-17/h7-8,14,20H,2-6,9-12H2,1H3
InChIKeyCTFRBGGWSYQRIH-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
2-(1-hydroxycyclohexyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 111432185
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 86952955
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
2-(1-hydroxycyclohexyl)-1-[2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110091138
(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 95832778
1-(2-cyclobutylpyrrolidin-1-yl)-2-(1-hydroxycyclohexyl)ethanone
CID 111537997
4-(4-fluorophenoxy)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]butan-1-one
CID 86952883
1-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 95928288
cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 99698574
1-[2-[6-(dimethylamino)pyrazin-2-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 127247057

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone (CID 111538762) is 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone is Cc1ccc(C2CCCN2C(=O)CC2(O)CCCCC2)s1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is CTFRBGGWSYQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-7-8-15(21-13)14-6-5-11-18(14)16(19)12-17(20)9-3-2-4-10-17/h7-8,14,20H,2-6,9-12H2,1H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone?
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 307.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 111538762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).