6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide

C42H30ClFN4O4S2 — CID 145482485

IUPAC6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2
InChIInChI=1S/C21H15ClN2O2S.C21H15FN2O2S/c1-26-24-21(25)14-9-10-19-17(12-14)23-20(13-5-4-6-15(22)11-13)16-7-2-3-8-18(16)27-19;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h2*2-12H,1H3,(H,24,25)
InChIKeyDDQSKIRDFHDKGJ-UHFFFAOYSA-N
MW773.31 g/mol
LogP10.02
Rot. Bonds6

About 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide

6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482485) has the molecular formula C42H30ClFN4O4S2 and a molecular weight of 773.31 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482485
Molecular FormulaC42H30ClFN4O4S2
Molecular Weight773.31 g/mol
Exact Mass772.14
IUPAC Name6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2
InChIInChI=1S/C21H15ClN2O2S.C21H15FN2O2S/c1-26-24-21(25)14-9-10-19-17(12-14)23-20(13-5-4-6-15(22)11-13)16-7-2-3-8-18(16)27-19;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h2*2-12H,1H3,(H,24,25)
InChIKeyDDQSKIRDFHDKGJ-UHFFFAOYSA-N
XLogP10.02
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.31
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482485) is 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is CONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1cccc(Cl)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DDQSKIRDFHDKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O2S.C21H15FN2O2S/c1-26-24-21(25)14-9-10-19-17(12-14)23-20(13-5-4-6-15(22)11-13)16-7-2-3-8-18(16)27-19;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/h2*2-12H,1H3,(H,24,25).
What are the key properties of 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 773.31 g/mol, XLogP of 10.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).