[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C18H20ClNO2S — CID 110023786

IUPAC[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(C)O)C2)sc1-c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNO2S/c1-11-8-16(18(22)20-7-6-14(10-20)12(2)21)23-17(11)13-4-3-5-15(19)9-13/h3-5,8-9,12,14,21H,6-7,10H2,1-2H3
InChIKeyAKSUWBUFQNSJAE-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.22
Rot. Bonds3

About [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 110023786) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID110023786
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC(C(C)O)C2)sc1-c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNO2S/c1-11-8-16(18(22)20-7-6-14(10-20)12(2)21)23-17(11)13-4-3-5-15(19)9-13/h3-5,8-9,12,14,21H,6-7,10H2,1-2H3
InChIKeyAKSUWBUFQNSJAE-UHFFFAOYSA-N
XLogP4.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400371
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119621879
(3-amino-6-chloro-1-benzothiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967373
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
N-(3-chlorophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 110019344
(5-ethylthiophen-2-yl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627456
(6-chloro-2-pyridinyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112624904
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 112627391
[5-(4-fluorophenyl)-4-methylthiophen-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561560
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115966301
2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110023182

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 110023786) is [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(C(C)O)C2)sc1-c1cccc(Cl)c1.
What is the InChIKey of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is AKSUWBUFQNSJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-11-8-16(18(22)20-7-6-14(10-20)12(2)21)23-17(11)13-4-3-5-15(19)9-13/h3-5,8-9,12,14,21H,6-7,10H2,1-2H3.
What are the key properties of [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 349.88 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110023786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).