6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide

C21H14ClFN2O2S — CID 58872087

IUPAC6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2
InChIInChI=1S/C21H14ClFN2O2S/c1-27-25-21(26)12-6-9-19-17(10-12)24-20(14-8-7-13(22)11-16(14)23)15-4-2-3-5-18(15)28-19/h2-11H,1H3,(H,25,26)
InChIKeyFTLNXSZXVSXVDB-UHFFFAOYSA-N
MW412.87 g/mol
LogP5.40
Rot. Bonds3

About 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872087) has the molecular formula C21H14ClFN2O2S and a molecular weight of 412.87 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872087
Molecular FormulaC21H14ClFN2O2S
Molecular Weight412.87 g/mol
Exact Mass412.04
IUPAC Name6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCONC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2
InChIInChI=1S/C21H14ClFN2O2S/c1-27-25-21(26)12-6-9-19-17(10-12)24-20(14-8-7-13(22)11-16(14)23)15-4-2-3-5-18(15)28-19/h2-11H,1H3,(H,25,26)
InChIKeyFTLNXSZXVSXVDB-UHFFFAOYSA-N
XLogP5.40
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.87
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872087) is 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is CONC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.
What is the InChIKey of 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FTLNXSZXVSXVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2S/c1-27-25-21(26)12-6-9-19-17(10-12)24-20(14-8-7-13(22)11-16(14)23)15-4-2-3-5-18(15)28-19/h2-11H,1H3,(H,25,26).
What are the key properties of 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 412.87 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).