3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride

C24H24Cl2N2S — CID 3053943

IUPAC3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride
SMILESCC1C(c2ccccc2)c2sc3ccccc3c2CN1Cc1ccccn1.Cl.Cl
InChIInChI=1S/C24H22N2S.2ClH/c1-17-23(18-9-3-2-4-10-18)24-21(20-12-5-6-13-22(20)27-24)16-26(17)15-19-11-7-8-14-25-19;;/h2-14,17,23H,15-16H2,1H3;2*1H
InChIKeyUOODYCNPTZGPCV-UHFFFAOYSA-N
MW443.44 g/mol
LogP6.68
Rot. Bonds3

About 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride

3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride (PubChem CID 3053943) has the molecular formula C24H24Cl2N2S and a molecular weight of 443.44 g/mol. Its IUPAC name is 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride
PubChem CID3053943
Molecular FormulaC24H24Cl2N2S
Molecular Weight443.44 g/mol
Exact Mass442.10
IUPAC Name3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride
SMILESCC1C(c2ccccc2)c2sc3ccccc3c2CN1Cc1ccccn1.Cl.Cl
InChIInChI=1S/C24H22N2S.2ClH/c1-17-23(18-9-3-2-4-10-18)24-21(20-12-5-6-13-22(20)27-24)16-26(17)15-19-11-7-8-14-25-19;;/h2-14,17,23H,15-16H2,1H3;2*1H
InChIKeyUOODYCNPTZGPCV-UHFFFAOYSA-N
XLogP6.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride?
The IUPAC name of 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride (CID 3053943) is 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride.
What is the SMILES notation for 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride?
The canonical SMILES for 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride is CC1C(c2ccccc2)c2sc3ccccc3c2CN1Cc1ccccn1.Cl.Cl.
What is the InChIKey of 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride?
The InChIKey is UOODYCNPTZGPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2S.2ClH/c1-17-23(18-9-3-2-4-10-18)24-21(20-12-5-6-13-22(20)27-24)16-26(17)15-19-11-7-8-14-25-19;;/h2-14,17,23H,15-16H2,1H3;2*1H.
What are the key properties of 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride?
3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride has a molecular weight of 443.44 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine;dihydrochloride is sourced from PubChem (CID 3053943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).