6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione

C19H18N2OS2 — CID 144525330

IUPAC6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione
SMILESCc1ccc2[nH]c(N3CCS(=O)c4ccccc4C3)cc(=S)c2c1
InChIInChI=1S/C19H18N2OS2/c1-13-6-7-16-15(10-13)17(23)11-19(20-16)21-8-9-24(22)18-5-3-2-4-14(18)12-21/h2-7,10-11H,8-9,12H2,1H3,(H,20,23)
InChIKeyYMQXBBZLDBIPTA-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.33
Rot. Bonds1

About 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione

6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione (PubChem CID 144525330) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione.

Molecular Properties

Compound Name6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione
PubChem CID144525330
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione
SMILESCc1ccc2[nH]c(N3CCS(=O)c4ccccc4C3)cc(=S)c2c1
InChIInChI=1S/C19H18N2OS2/c1-13-6-7-16-15(10-13)17(23)11-19(20-16)21-8-9-24(22)18-5-3-2-4-14(18)12-21/h2-7,10-11H,8-9,12H2,1H3,(H,20,23)
InChIKeyYMQXBBZLDBIPTA-UHFFFAOYSA-N
XLogP4.33
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione?
The IUPAC name of 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione (CID 144525330) is 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione.
What is the SMILES notation for 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione?
The canonical SMILES for 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione is Cc1ccc2[nH]c(N3CCS(=O)c4ccccc4C3)cc(=S)c2c1.
What is the InChIKey of 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione?
The InChIKey is YMQXBBZLDBIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-13-6-7-16-15(10-13)17(23)11-19(20-16)21-8-9-24(22)18-5-3-2-4-14(18)12-21/h2-7,10-11H,8-9,12H2,1H3,(H,20,23).
What are the key properties of 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione?
6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione has a molecular weight of 354.50 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione is sourced from PubChem (CID 144525330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).