2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol

C21H20ClNO2S — CID 163526155

IUPAC2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol
SMILESCc1ccc(-c2cc(-c3ccnc(OC4CCCC4O)c3)cs2)c(Cl)c1
InChIInChI=1S/C21H20ClNO2S/c1-13-5-6-16(17(22)9-13)20-10-15(12-26-20)14-7-8-23-21(11-14)25-19-4-2-3-18(19)24/h5-12,18-19,24H,2-4H2,1H3
InChIKeyQKJBVXDRXZETAR-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.73
Rot. Bonds4

About 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol

2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol (PubChem CID 163526155) has the molecular formula C21H20ClNO2S and a molecular weight of 385.92 g/mol. Its IUPAC name is 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol
PubChem CID163526155
Molecular FormulaC21H20ClNO2S
Molecular Weight385.92 g/mol
Exact Mass385.09
IUPAC Name2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol
SMILESCc1ccc(-c2cc(-c3ccnc(OC4CCCC4O)c3)cs2)c(Cl)c1
InChIInChI=1S/C21H20ClNO2S/c1-13-5-6-16(17(22)9-13)20-10-15(12-26-20)14-7-8-23-21(11-14)25-19-4-2-3-18(19)24/h5-12,18-19,24H,2-4H2,1H3
InChIKeyQKJBVXDRXZETAR-UHFFFAOYSA-N
XLogP5.73
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol?
The IUPAC name of 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol (CID 163526155) is 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol.
What is the SMILES notation for 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol?
The canonical SMILES for 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol is Cc1ccc(-c2cc(-c3ccnc(OC4CCCC4O)c3)cs2)c(Cl)c1.
What is the InChIKey of 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol?
The InChIKey is QKJBVXDRXZETAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S/c1-13-5-6-16(17(22)9-13)20-10-15(12-26-20)14-7-8-23-21(11-14)25-19-4-2-3-18(19)24/h5-12,18-19,24H,2-4H2,1H3.
What are the key properties of 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol?
2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol has a molecular weight of 385.92 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(2-chloro-4-methylphenyl)thiophen-3-yl]-2-pyridinyl]oxy]cyclopentan-1-ol is sourced from PubChem (CID 163526155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).