(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide

C26H24N2O3S — CID 92901444

IUPAC(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc21
InChIInChI=1S/C26H24N2O3S/c1-2-28-22-16-18(25(29)27-21-12-7-9-17-8-3-4-10-19(17)21)14-15-24(22)32(31)23-13-6-5-11-20(23)26(28)30/h3-6,8,10-11,13-16,21H,2,7,9,12H2,1H3,(H,27,29)/t21-,32+/m1/s1
InChIKeyKRSCSLBMHMDHNJ-KTBRYMIGSA-N
MW444.56 g/mol
LogP4.64
Rot. Bonds3

About (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92901444) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92901444
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc21
InChIInChI=1S/C26H24N2O3S/c1-2-28-22-16-18(25(29)27-21-12-7-9-17-8-3-4-10-19(17)21)14-15-24(22)32(31)23-13-6-5-11-20(23)26(28)30/h3-6,8,10-11,13-16,21H,2,7,9,12H2,1H3,(H,27,29)/t21-,32+/m1/s1
InChIKeyKRSCSLBMHMDHNJ-KTBRYMIGSA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46642561
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796
1-propanoyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-5-carboxamide
CID 51958924
1-ethyl-2,3-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4H-quinoxaline-6-carboxamide
CID 2649526
3-(diethylsulfamoyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 42964993
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851
4-(diethylsulfamoyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450747
1-methylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydroindole-5-carboxamide
CID 8777525
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7823957
3-fluoro-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 32745617
6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxylic acid
CID 53212358

Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 92901444) is (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc21.
What is the InChIKey of (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is KRSCSLBMHMDHNJ-KTBRYMIGSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-2-28-22-16-18(25(29)27-21-12-7-9-17-8-3-4-10-19(17)21)14-15-24(22)32(31)23-13-6-5-11-20(23)26(28)30/h3-6,8,10-11,13-16,21H,2,7,9,12H2,1H3,(H,27,29)/t21-,32+/m1/s1.
What are the key properties of (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-6,11-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92901444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).