6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C18H16ClFN2OS — CID 42641469

IUPAC6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2
InChIInChI=1S/C18H16ClFN2OS/c1-10(2)9-21-18(23)11-3-6-15-14(7-11)22-17(19)13-5-4-12(20)8-16(13)24-15/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyPWAWMWGNDQUVTF-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.99
Rot. Bonds3

About 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641469) has the molecular formula C18H16ClFN2OS and a molecular weight of 362.86 g/mol. Its IUPAC name is 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641469
Molecular FormulaC18H16ClFN2OS
Molecular Weight362.86 g/mol
Exact Mass362.07
IUPAC Name6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2
InChIInChI=1S/C18H16ClFN2OS/c1-10(2)9-21-18(23)11-3-6-15-14(7-11)22-17(19)13-5-4-12(20)8-16(13)24-15/h3-8,10H,9H2,1-2H3,(H,21,23)
InChIKeyPWAWMWGNDQUVTF-UHFFFAOYSA-N
XLogP4.99
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641469) is 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CNC(=O)c1ccc2c(c1)N=C(Cl)c1ccc(F)cc1S2.
What is the InChIKey of 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PWAWMWGNDQUVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2OS/c1-10(2)9-21-18(23)11-3-6-15-14(7-11)22-17(19)13-5-4-12(20)8-16(13)24-15/h3-8,10H,9H2,1-2H3,(H,21,23).
What are the key properties of 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 362.86 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-fluoro-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).