2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid

C38H36N2O2S2 — CID 91206504

IUPAC2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
SMILESCc1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1.O=C(O)c1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1
InChIInChI=1S/C19H17NO2S.C19H19NS/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12;1-13-9-10-15-17(12-13)21-19(16-8-4-5-11-20-16)18(15)14-6-2-3-7-14/h3-4,7-12H,1-2,5-6H2,(H,21,22);4-5,8-12,14H,2-3,6-7H2,1H3
InChIKeyXRKWITBJCCBUKC-UHFFFAOYSA-N
MW616.85 g/mol
LogP11.25
Rot. Bonds5

About 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid

2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid (PubChem CID 91206504) has the molecular formula C38H36N2O2S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
PubChem CID91206504
Molecular FormulaC38H36N2O2S2
Molecular Weight616.85 g/mol
Exact Mass616.22
IUPAC Name2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid
SMILESCc1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1.O=C(O)c1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1
InChIInChI=1S/C19H17NO2S.C19H19NS/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12;1-13-9-10-15-17(12-13)21-19(16-8-4-5-11-20-16)18(15)14-6-2-3-7-14/h3-4,7-12H,1-2,5-6H2,(H,21,22);4-5,8-12,14H,2-3,6-7H2,1H3
InChIKeyXRKWITBJCCBUKC-UHFFFAOYSA-N
XLogP11.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.85
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid (CID 91206504) is 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid is Cc1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1.O=C(O)c1ccc2c(C3CCCC3)c(-c3ccccn3)sc2c1.
What is the InChIKey of 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
The InChIKey is XRKWITBJCCBUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S.C19H19NS/c21-19(22)13-8-9-14-16(11-13)23-18(15-7-3-4-10-20-15)17(14)12-5-1-2-6-12;1-13-9-10-15-17(12-13)21-19(16-8-4-5-11-20-16)18(15)14-6-2-3-7-14/h3-4,7-12H,1-2,5-6H2,(H,21,22);4-5,8-12,14H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid?
2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid has a molecular weight of 616.85 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-6-methyl-1-benzothiophen-2-yl)pyridine;3-cyclopentyl-2-pyridin-2-yl-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 91206504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).