[2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone

C18H20ClNO2S — CID 118639186

IUPAC[2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone
SMILESCc1sc(C2CCCC2)cc1C(=O)c1cc(Cl)ncc1CCO
InChIInChI=1S/C18H20ClNO2S/c1-11-14(8-16(23-11)12-4-2-3-5-12)18(22)15-9-17(19)20-10-13(15)6-7-21/h8-10,12,21H,2-7H2,1H3
InChIKeyTXQYHRACHZBGAR-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.53
Rot. Bonds5

About [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone

[2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone (PubChem CID 118639186) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone
PubChem CID118639186
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name[2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone
SMILESCc1sc(C2CCCC2)cc1C(=O)c1cc(Cl)ncc1CCO
InChIInChI=1S/C18H20ClNO2S/c1-11-14(8-16(23-11)12-4-2-3-5-12)18(22)15-9-17(19)20-10-13(15)6-7-21/h8-10,12,21H,2-7H2,1H3
InChIKeyTXQYHRACHZBGAR-UHFFFAOYSA-N
XLogP4.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone?
The IUPAC name of [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone (CID 118639186) is [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone.
What is the SMILES notation for [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone?
The canonical SMILES for [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone is Cc1sc(C2CCCC2)cc1C(=O)c1cc(Cl)ncc1CCO.
What is the InChIKey of [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone?
The InChIKey is TXQYHRACHZBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-11-14(8-16(23-11)12-4-2-3-5-12)18(22)15-9-17(19)20-10-13(15)6-7-21/h8-10,12,21H,2-7H2,1H3.
What are the key properties of [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone?
[2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone has a molecular weight of 349.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(2-hydroxyethyl)-4-pyridinyl]-(5-cyclopentyl-2-methylthiophen-3-yl)methanone is sourced from PubChem (CID 118639186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).