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

C22H15ClF2N2OS — CID 42641471

IUPAC6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCF)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2
InChIInChI=1S/C22H15ClF2N2OS/c23-14-6-7-15(17(25)12-14)21-16-3-1-2-4-19(16)29-20-8-5-13(11-18(20)27-21)22(28)26-10-9-24/h1-8,11-12H,9-10H2,(H,26,28)
InChIKeyHUIUAPNVIXMXQF-UHFFFAOYSA-N
MW428.89 g/mol
LogP5.81
Rot. Bonds4

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

6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641471) has the molecular formula C22H15ClF2N2OS and a molecular weight of 428.89 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641471
Molecular FormulaC22H15ClF2N2OS
Molecular Weight428.89 g/mol
Exact Mass428.06
IUPAC Name6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCF)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2
InChIInChI=1S/C22H15ClF2N2OS/c23-14-6-7-15(17(25)12-14)21-16-3-1-2-4-19(16)29-20-8-5-13(11-18(20)27-21)22(28)26-10-9-24/h1-8,11-12H,9-10H2,(H,26,28)
InChIKeyHUIUAPNVIXMXQF-UHFFFAOYSA-N
XLogP5.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.89
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641471) is 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCF)c1ccc2c(c1)N=C(c1ccc(Cl)cc1F)c1ccccc1S2.
What is the InChIKey of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HUIUAPNVIXMXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2OS/c23-14-6-7-15(17(25)12-14)21-16-3-1-2-4-19(16)29-20-8-5-13(11-18(20)27-21)22(28)26-10-9-24/h1-8,11-12H,9-10H2,(H,26,28).
What are the key properties of 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 428.89 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorophenyl)-N-(2-fluoroethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).