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

C24H21ClN2OS — CID 15990552

IUPAC8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NC(C)c3ccccc3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H21ClN2OS/c1-3-20-19-14-18(25)10-12-22(19)29-23-11-9-17(13-21(23)27-20)24(28)26-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyCIFFMWVNBSLROG-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.83
Rot. Bonds4

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

8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990552) has the molecular formula C24H21ClN2OS and a molecular weight of 420.97 g/mol. Its IUPAC name is 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990552
Molecular FormulaC24H21ClN2OS
Molecular Weight420.97 g/mol
Exact Mass420.11
IUPAC Name8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCC1=Nc2cc(C(=O)NC(C)c3ccccc3)ccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H21ClN2OS/c1-3-20-19-14-18(25)10-12-22(19)29-23-11-9-17(13-21(23)27-20)24(28)26-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyCIFFMWVNBSLROG-UHFFFAOYSA-N
XLogP6.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990552) is 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCC1=Nc2cc(C(=O)NC(C)c3ccccc3)ccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CIFFMWVNBSLROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2OS/c1-3-20-19-14-18(25)10-12-22(19)29-23-11-9-17(13-21(23)27-20)24(28)26-15(2)16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,26,28).
What are the key properties of 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-ethyl-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).