1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol

C23H25NOS — CID 66572162

IUPAC1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
SMILESOC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H25NOS/c25-21(23-17-20-8-4-5-9-22(20)26-23)12-15-24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-10,17,21,25H,11-16H2
InChIKeyNBIWTPBSAFCSRX-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.20
Rot. Bonds6

About 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol

1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol (PubChem CID 66572162) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
PubChem CID66572162
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
SMILESOC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H25NOS/c25-21(23-17-20-8-4-5-9-22(20)26-23)12-15-24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-10,17,21,25H,11-16H2
InChIKeyNBIWTPBSAFCSRX-UHFFFAOYSA-N
XLogP5.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.20
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-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol (CID 66572162) is 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol is OC(CCN1CC=C(Cc2ccccc2)CC1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
The InChIKey is NBIWTPBSAFCSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOS/c25-21(23-17-20-8-4-5-9-22(20)26-23)12-15-24-13-10-19(11-14-24)16-18-6-2-1-3-7-18/h1-10,17,21,25H,11-16H2.
What are the key properties of 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol has a molecular weight of 363.53 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol is sourced from PubChem (CID 66572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).