(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

C19H20ClNO2S — CID 112766798

IUPAC(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C19H20ClNO2S/c1-23-14-7-5-13(6-8-14)18-4-3-11-21(18)19(22)16-12-15(24-2)9-10-17(16)20/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyTZRVNMSMFOZWLM-UHFFFAOYSA-N
MW361.89 g/mol
LogP5.05
Rot. Bonds4

About (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 112766798) has the molecular formula C19H20ClNO2S and a molecular weight of 361.89 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID112766798
Molecular FormulaC19H20ClNO2S
Molecular Weight361.89 g/mol
Exact Mass361.09
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C19H20ClNO2S/c1-23-14-7-5-13(6-8-14)18-4-3-11-21(18)19(22)16-12-15(24-2)9-10-17(16)20/h5-10,12,18H,3-4,11H2,1-2H3
InChIKeyTZRVNMSMFOZWLM-UHFFFAOYSA-N
XLogP5.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78779298
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 30777913
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
(4-chloro-1H-pyrrol-2-yl)-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 32985933
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
(2S)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061701
(2R)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061700
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
(7-fluoro-2-methylquinolin-3-yl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 18127031

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone (CID 112766798) is (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(SC)ccc2Cl)cc1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is TZRVNMSMFOZWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2S/c1-23-14-7-5-13(6-8-14)18-4-3-11-21(18)19(22)16-12-15(24-2)9-10-17(16)20/h5-10,12,18H,3-4,11H2,1-2H3.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 361.89 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112766798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).