6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C24H19ClF2N2OS2 — CID 42642040

IUPAC6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2
InChIInChI=1S/C24H19ClF2N2OS2/c25-21-8-7-20(32-21)22-16-3-1-2-4-18(16)31-19-6-5-14(13-17(19)29-22)23(30)28-15-9-11-24(26,27)12-10-15/h1-8,13,15H,9-12H2,(H,28,30)
InChIKeyLWWIIWOLIOENMU-UHFFFAOYSA-N
MW489.01 g/mol
LogP7.34
Rot. Bonds3

About 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42642040) has the molecular formula C24H19ClF2N2OS2 and a molecular weight of 489.01 g/mol. Its IUPAC name is 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42642040
Molecular FormulaC24H19ClF2N2OS2
Molecular Weight489.01 g/mol
Exact Mass488.06
IUPAC Name6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2
InChIInChI=1S/C24H19ClF2N2OS2/c25-21-8-7-20(32-21)22-16-3-1-2-4-18(16)31-19-6-5-14(13-17(19)29-22)23(30)28-15-9-11-24(26,27)12-10-15/h1-8,13,15H,9-12H2,(H,28,30)
InChIKeyLWWIIWOLIOENMU-UHFFFAOYSA-N
XLogP7.34
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.01
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 42642040) is 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2.
What is the InChIKey of 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LWWIIWOLIOENMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2OS2/c25-21-8-7-20(32-21)22-16-3-1-2-4-18(16)31-19-6-5-14(13-17(19)29-22)23(30)28-15-9-11-24(26,27)12-10-15/h1-8,13,15H,9-12H2,(H,28,30).
What are the key properties of 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 489.01 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42642040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).