1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol

C17H21NOS — CID 54186404

IUPAC1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol
SMILESCN1CCC=C(CCC(O)c2ccc3sccc3c2)C1
InChIInChI=1S/C17H21NOS/c1-18-9-2-3-13(12-18)4-6-16(19)14-5-7-17-15(11-14)8-10-20-17/h3,5,7-8,10-11,16,19H,2,4,6,9,12H2,1H3
InChIKeyPFKGROHVEHLZLF-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.98
Rot. Bonds4

About 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol

1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol (PubChem CID 54186404) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol
PubChem CID54186404
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol
SMILESCN1CCC=C(CCC(O)c2ccc3sccc3c2)C1
InChIInChI=1S/C17H21NOS/c1-18-9-2-3-13(12-18)4-6-16(19)14-5-7-17-15(11-14)8-10-20-17/h3,5,7-8,10-11,16,19H,2,4,6,9,12H2,1H3
InChIKeyPFKGROHVEHLZLF-UHFFFAOYSA-N
XLogP3.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol (CID 54186404) is 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol is CN1CCC=C(CCC(O)c2ccc3sccc3c2)C1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol?
The InChIKey is PFKGROHVEHLZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-18-9-2-3-13(12-18)4-6-16(19)14-5-7-17-15(11-14)8-10-20-17/h3,5,7-8,10-11,16,19H,2,4,6,9,12H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol?
1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol has a molecular weight of 287.43 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)propan-1-ol is sourced from PubChem (CID 54186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).