(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C28H24N2O3S — CID 57383434

IUPAC(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
InChIInChI=1S/C28H24N2O3S/c1-3-30-24-17-22(14-15-26(24)34(33)25-11-7-6-10-23(25)28(30)32)27(31)29-18(2)20-13-12-19-8-4-5-9-21(19)16-20/h4-18H,3H2,1-2H3,(H,29,31)/t18-,34+/m1/s1
InChIKeyIGIPSUCYDDNAQY-JTYJAPAGSA-N
MW468.58 g/mol
LogP5.48
Rot. Bonds4

About (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383434) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383434
Molecular FormulaC28H24N2O3S
Molecular Weight468.58 g/mol
Exact Mass468.15
IUPAC Name(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21
InChIInChI=1S/C28H24N2O3S/c1-3-30-24-17-22(14-15-26(24)34(33)25-11-7-6-10-23(25)28(30)32)27(31)29-18(2)20-13-12-19-8-4-5-9-21(19)16-20/h4-18H,3H2,1-2H3,(H,29,31)/t18-,34+/m1/s1
InChIKeyIGIPSUCYDDNAQY-JTYJAPAGSA-N
XLogP5.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[4-(11H-Dibenzo[b,f][1,4]thiazepine-10-carbonyl)-phenyl]-2-methyl-benzamide
CID 15307988
10-ethyl-N-(4-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007816
10-ethyl-N~8~-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007820
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041
PfG6PDH inhibitor ML304
CID 56639562
5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377245
N-[(4-cyanophenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377247
(11S)-N-[(1R)-1-(4-bromophenyl)ethyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383397
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383399
N-[(4-tert-butylphenyl)methyl]-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383400
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383401

Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383434) is (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@H](C)c3ccc4ccccc4c3)cc21.
What is the InChIKey of (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IGIPSUCYDDNAQY-JTYJAPAGSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-3-30-24-17-22(14-15-26(24)34(33)25-11-7-6-10-23(25)28(30)32)27(31)29-18(2)20-13-12-19-8-4-5-9-21(19)16-20/h4-18H,3H2,1-2H3,(H,29,31)/t18-,34+/m1/s1.
What are the key properties of (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-N-[(1R)-1-naphthalen-2-ylethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).