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

C23H25NOS — CID 66572503

IUPAC(1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
SMILESC[C@@H]([C@@H](O)c1csc2ccccc12)N1CC=C(Cc2ccccc2)CC1
InChIInChI=1S/C23H25NOS/c1-17(23(25)21-16-26-22-10-6-5-9-20(21)22)24-13-11-19(12-14-24)15-18-7-3-2-4-8-18/h2-11,16-17,23,25H,12-15H2,1H3/t17-,23+/m0/s1
InChIKeyQVIAHGYFYZASCH-GAJHUEQPSA-N
MW363.53 g/mol
LogP5.20
Rot. Bonds5

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

(1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol (PubChem CID 66572503) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
PubChem CID66572503
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name(1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol
SMILESC[C@@H]([C@@H](O)c1csc2ccccc12)N1CC=C(Cc2ccccc2)CC1
InChIInChI=1S/C23H25NOS/c1-17(23(25)21-16-26-22-10-6-5-9-20(21)22)24-13-11-19(12-14-24)15-18-7-3-2-4-8-18/h2-11,16-17,23,25H,12-15H2,1H3/t17-,23+/m0/s1
InChIKeyQVIAHGYFYZASCH-GAJHUEQPSA-N
XLogP5.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
The IUPAC name of (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol (CID 66572503) is (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol.
What is the SMILES notation for (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
The canonical SMILES for (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol is C[C@@H]([C@@H](O)c1csc2ccccc12)N1CC=C(Cc2ccccc2)CC1.
What is the InChIKey of (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
The InChIKey is QVIAHGYFYZASCH-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H25NOS/c1-17(23(25)21-16-26-22-10-6-5-9-20(21)22)24-13-11-19(12-14-24)15-18-7-3-2-4-8-18/h2-11,16-17,23,25H,12-15H2,1H3/t17-,23+/m0/s1.
What are the key properties of (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol?
(1S,2S)-1-(1-benzothiophen-3-yl)-2-(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, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(1-benzothiophen-3-yl)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-ol is sourced from PubChem (CID 66572503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).