6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine

C19H14N2S — CID 101436736

IUPAC6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine
SMILESCc1ccc(C2=Nc3cccnc3Sc3ccccc32)cc1
InChIInChI=1S/C19H14N2S/c1-13-8-10-14(11-9-13)18-15-5-2-3-7-17(15)22-19-16(21-18)6-4-12-20-19/h2-12H,1H3
InChIKeyJQKCBYUEAJIAKY-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.02
Rot. Bonds1

About 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine

6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine (PubChem CID 101436736) has the molecular formula C19H14N2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine
PubChem CID101436736
Molecular FormulaC19H14N2S
Molecular Weight302.40 g/mol
Exact Mass302.09
IUPAC Name6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine
SMILESCc1ccc(C2=Nc3cccnc3Sc3ccccc32)cc1
InChIInChI=1S/C19H14N2S/c1-13-8-10-14(11-9-13)18-15-5-2-3-7-17(15)22-19-16(21-18)6-4-12-20-19/h2-12H,1H3
InChIKeyJQKCBYUEAJIAKY-UHFFFAOYSA-N
XLogP5.02
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine?
The IUPAC name of 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine (CID 101436736) is 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine.
What is the SMILES notation for 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine?
The canonical SMILES for 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine is Cc1ccc(C2=Nc3cccnc3Sc3ccccc32)cc1.
What is the InChIKey of 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine?
The InChIKey is JQKCBYUEAJIAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S/c1-13-8-10-14(11-9-13)18-15-5-2-3-7-17(15)22-19-16(21-18)6-4-12-20-19/h2-12H,1H3.
What are the key properties of 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine?
6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine has a molecular weight of 302.40 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)pyrido[2,3-b][1,4]benzothiazepine is sourced from PubChem (CID 101436736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).