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

C19H20N2O2S2 — CID 71255381

IUPAC2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
SMILESCc1ccc2[nH]c(N3CCS(O)(O)c4ccccc4C3)cc(=S)c2c1
InChIInChI=1S/C19H20N2O2S2/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/h2-7,10-11,22-23H,8-9,12H2,1H3,(H,20,24)
InChIKeyMMZZLPJINKRIRW-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.34
Rot. Bonds1

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

2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione (PubChem CID 71255381) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione.

Molecular Properties

Compound Name2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
PubChem CID71255381
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione
SMILESCc1ccc2[nH]c(N3CCS(O)(O)c4ccccc4C3)cc(=S)c2c1
InChIInChI=1S/C19H20N2O2S2/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/h2-7,10-11,22-23H,8-9,12H2,1H3,(H,20,24)
InChIKeyMMZZLPJINKRIRW-UHFFFAOYSA-N
XLogP5.34
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione with MolForge

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Launch Full Analysis

Related Compounds

1-Diethylaminoethylamino-4-methyl-10-thioxanthenone
CID 129729793
N-[1-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethenyl]aniline
CID 57972587
7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxamide
CID 70897005
2-(1,1-Dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinoline-4-thiol
CID 71255380
7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 89078326
4-(2-aminoethyl)-2-(1,1-dihydroxy-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-1H-quinoline-4,6-diamine
CID 118363913
4-(4-chloro-6-cyclopropyl-1-methyl-2H-quinolin-2-yl)-3,5-dihydro-2H-1lambda6,4-benzothiazepine 1,1-dioxide
CID 118370271
N'-[(2R)-6-cyclopropyl-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-1,2-dihydroquinolin-4-yl]propane-1,3-diamine
CID 118370281
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine
CID 123182345
3-(2,4-dimethyl-5-methylsulfinylphenyl)-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 142578212
6-methyl-2-(1-oxo-3,5-dihydro-2H-1lambda4,4-benzothiazepin-4-yl)-1H-quinoline-4-thione
CID 144525330
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-1,2-dihydroquinolin-4-amine
CID 144525362

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
The IUPAC name of 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione (CID 71255381) is 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione.
What is the SMILES notation for 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
The canonical SMILES for 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-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-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
The InChIKey is MMZZLPJINKRIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/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/h2-7,10-11,22-23H,8-9,12H2,1H3,(H,20,24).
What are the key properties of 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione?
2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione has a molecular weight of 372.52 g/mol, XLogP of 5.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxy-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-methyl-1H-quinoline-4-thione is sourced from PubChem (CID 71255381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).