7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

C26H26ClNO2S2 — CID 71901326

IUPAC7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCc1cccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)nc3sc4c(c23)CCC(C)C4)c1.Cl
InChIInChI=1S/C26H25NO2S2.ClH/c1-16-5-4-6-19(13-16)22-15-23(18-8-10-20(11-9-18)31(3,28)29)27-26-25(22)21-12-7-17(2)14-24(21)30-26;/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3;1H
InChIKeyAUZGYIPVZVDCAZ-UHFFFAOYSA-N
MW484.09 g/mol
LogP6.89
Rot. Bonds3

About 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride

7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (PubChem CID 71901326) has the molecular formula C26H26ClNO2S2 and a molecular weight of 484.09 g/mol. Its IUPAC name is 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.

Molecular Properties

Compound Name7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
PubChem CID71901326
Molecular FormulaC26H26ClNO2S2
Molecular Weight484.09 g/mol
Exact Mass483.11
IUPAC Name7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
SMILESCc1cccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)nc3sc4c(c23)CCC(C)C4)c1.Cl
InChIInChI=1S/C26H25NO2S2.ClH/c1-16-5-4-6-19(13-16)22-15-23(18-8-10-20(11-9-18)31(3,28)29)27-26-25(22)21-12-7-17(2)14-24(21)30-26;/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3;1H
InChIKeyAUZGYIPVZVDCAZ-UHFFFAOYSA-N
XLogP6.89
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.09
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The IUPAC name of 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride (CID 71901326) is 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride.
What is the SMILES notation for 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The canonical SMILES for 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is Cc1cccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)nc3sc4c(c23)CCC(C)C4)c1.Cl.
What is the InChIKey of 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
The InChIKey is AUZGYIPVZVDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2S2.ClH/c1-16-5-4-6-19(13-16)22-15-23(18-8-10-20(11-9-18)31(3,28)29)27-26-25(22)21-12-7-17(2)14-24(21)30-26;/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3;1H.
What are the key properties of 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride?
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride has a molecular weight of 484.09 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride is sourced from PubChem (CID 71901326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).