N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C20H22N2O4S — CID 5308932

IUPACN-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C20H22N2O4S/c1-3-5-12-21-19(23)14-10-11-18-16(13-14)22(4-2)20(24)15-8-6-7-9-17(15)27(18,25)26/h6-11,13H,3-5,12H2,1-2H3,(H,21,23)
InChIKeyXHGCKIZWLPNVLG-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.03
Rot. Bonds5

About N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5308932) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5308932
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C20H22N2O4S/c1-3-5-12-21-19(23)14-10-11-18-16(13-14)22(4-2)20(24)15-8-6-7-9-17(15)27(18,25)26/h6-11,13H,3-5,12H2,1-2H3,(H,21,23)
InChIKeyXHGCKIZWLPNVLG-UHFFFAOYSA-N
XLogP3.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5308932) is N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XHGCKIZWLPNVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-5-12-21-19(23)14-10-11-18-16(13-14)22(4-2)20(24)15-8-6-7-9-17(15)27(18,25)26/h6-11,13H,3-5,12H2,1-2H3,(H,21,23).
What are the key properties of N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5308932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).