[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol

C15H17NO3S2 — CID 114413780

IUPAC[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
SMILESCC1=CCN(S(=O)(=O)c2c(CO)sc3ccccc23)CC1
InChIInChI=1S/C15H17NO3S2/c1-11-6-8-16(9-7-11)21(18,19)15-12-4-2-3-5-13(12)20-14(15)10-17/h2-6,17H,7-10H2,1H3
InChIKeyOXVGDAIXLNMAOQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.73
Rot. Bonds3

About [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol

[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol (PubChem CID 114413780) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol.

Molecular Properties

Compound Name[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
PubChem CID114413780
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
SMILESCC1=CCN(S(=O)(=O)c2c(CO)sc3ccccc23)CC1
InChIInChI=1S/C15H17NO3S2/c1-11-6-8-16(9-7-11)21(18,19)15-12-4-2-3-5-13(12)20-14(15)10-17/h2-6,17H,7-10H2,1H3
InChIKeyOXVGDAIXLNMAOQ-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol?
The IUPAC name of [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol (CID 114413780) is [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol.
What is the SMILES notation for [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol?
The canonical SMILES for [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol is CC1=CCN(S(=O)(=O)c2c(CO)sc3ccccc23)CC1.
What is the InChIKey of [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol?
The InChIKey is OXVGDAIXLNMAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-11-6-8-16(9-7-11)21(18,19)15-12-4-2-3-5-13(12)20-14(15)10-17/h2-6,17H,7-10H2,1H3.
What are the key properties of [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol?
[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol has a molecular weight of 323.44 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol is sourced from PubChem (CID 114413780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).