cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone

C17H23NOS — CID 99698574

IUPACcyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@@H]2CCCN2C(=O)C2=CCCCCC2)s1
InChIInChI=1S/C17H23NOS/c1-13-10-11-16(20-13)15-9-6-12-18(15)17(19)14-7-4-2-3-5-8-14/h7,10-11,15H,2-6,8-9,12H2,1H3/t15-/m0/s1
InChIKeyPYBNUSSAZDQEES-HNNXBMFYSA-N
MW289.44 g/mol
LogP4.61
Rot. Bonds2

About cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone

cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 99698574) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
PubChem CID99698574
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Namecyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc([C@@H]2CCCN2C(=O)C2=CCCCCC2)s1
InChIInChI=1S/C17H23NOS/c1-13-10-11-16(20-13)15-9-6-12-18(15)17(19)14-7-4-2-3-5-8-14/h7,10-11,15H,2-6,8-9,12H2,1H3/t15-/m0/s1
InChIKeyPYBNUSSAZDQEES-HNNXBMFYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methylphenyl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952989
(7-methoxy-2H-chromen-3-yl)-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952966
3-cyclohexyl-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-1-one
CID 86952952
2-(1-hydroxycyclohexyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 111538762
2-(4-chlorophenyl)-1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethanone
CID 86952955
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 86952914
(5-methyl-1-piperidin-4-yltriazol-4-yl)-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone
CID 124701146
4-[3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 86779588
2-(5-methylthiophen-2-yl)-N-phenylazepane-1-carboxamide
CID 22586847
[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 53017150
N-(3-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 22586897
(2R)-N-(3,4-dimethylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503091

Frequently Asked Questions

What is the IUPAC name of cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone (CID 99698574) is cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc([C@@H]2CCCN2C(=O)C2=CCCCCC2)s1.
What is the InChIKey of cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PYBNUSSAZDQEES-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-13-10-11-16(20-13)15-9-6-12-18(15)17(19)14-7-4-2-3-5-8-14/h7,10-11,15H,2-6,8-9,12H2,1H3/t15-/m0/s1.
What are the key properties of cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone?
cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 289.44 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepten-1-yl-[(2S)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99698574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).