8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C21H17ClN2O2S — CID 12005110

IUPAC8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClN2O2S/c1-2-17-16-11-14(22)6-8-19(16)27-20-7-5-13(10-18(20)24-17)21(25)23-12-15-4-3-9-26-15/h3-11H,2,12H2,1H3,(H,23,25)
InChIKeyVFAJSDXSJNZCBB-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.86
Rot. Bonds4

About 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 12005110) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID12005110
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC Name8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H17ClN2O2S/c1-2-17-16-11-14(22)6-8-19(16)27-20-7-5-13(10-18(20)24-17)21(25)23-12-15-4-3-9-26-15/h3-11H,2,12H2,1H3,(H,23,25)
InChIKeyVFAJSDXSJNZCBB-UHFFFAOYSA-N
XLogP5.86
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 12005110) is 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NCc3ccco3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VFAJSDXSJNZCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-2-17-16-11-14(22)6-8-19(16)27-20-7-5-13(10-18(20)24-17)21(25)23-12-15-4-3-9-26-15/h3-11H,2,12H2,1H3,(H,23,25).
What are the key properties of 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethyl-N-(furan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 12005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).