2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione

C19H18N2O2S2 — CID 71255380

IUPAC2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
SMILESCc1ccc2[nH]c(N3CCS(=O)(=O)c4ccccc4C3)cc(=S)c2c1
InChIInChI=1S/C19H18N2O2S2/c1-13-6-7-16-15(10-13)17(24)11-19(20-16)21-8-9-25(22,23)18-5-3-2-4-14(18)12-21/h2-7,10-11H,8-9,12H2,1H3,(H,20,24)
InChIKeyGTHLKXUOHNYRJM-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.00
Rot. Bonds1

About 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione

2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione (PubChem CID 71255380) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione.

Molecular Properties

Compound Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
PubChem CID71255380
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
SMILESCc1ccc2[nH]c(N3CCS(=O)(=O)c4ccccc4C3)cc(=S)c2c1
InChIInChI=1S/C19H18N2O2S2/c1-13-6-7-16-15(10-13)17(24)11-19(20-16)21-8-9-25(22,23)18-5-3-2-4-14(18)12-21/h2-7,10-11H,8-9,12H2,1H3,(H,20,24)
InChIKeyGTHLKXUOHNYRJM-UHFFFAOYSA-N
XLogP4.00
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
The IUPAC name of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione (CID 71255380) is 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione.
What is the SMILES notation for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
The canonical SMILES for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione is Cc1ccc2[nH]c(N3CCS(=O)(=O)c4ccccc4C3)cc(=S)c2c1.
What is the InChIKey of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
The InChIKey is GTHLKXUOHNYRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-13-6-7-16-15(10-13)17(24)11-19(20-16)21-8-9-25(22,23)18-5-3-2-4-14(18)12-21/h2-7,10-11H,8-9,12H2,1H3,(H,20,24).
What are the key properties of 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione has a molecular weight of 370.50 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione is sourced from PubChem (CID 71255380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).