N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C19H20N2O2S — CID 4668743

IUPACN-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C19H20N2O2S/c1-3-4-11-20-18(22)13-9-10-17-15(12-13)21(2)19(23)14-7-5-6-8-16(14)24-17/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyHGKJRPVSHTWUCH-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.96
Rot. Bonds4

About N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 4668743) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID4668743
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC NameN-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C19H20N2O2S/c1-3-4-11-20-18(22)13-9-10-17-15(12-13)21(2)19(23)14-7-5-6-8-16(14)24-17/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyHGKJRPVSHTWUCH-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 4668743) is N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2.
What is the InChIKey of N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HGKJRPVSHTWUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-3-4-11-20-18(22)13-9-10-17-15(12-13)21(2)19(23)14-7-5-6-8-16(14)24-17/h5-10,12H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 4668743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).