(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C26H20N2O4S — CID 92663103

IUPAC(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C26H20N2O4S/c29-25(27-16-20-9-6-14-32-20)19-12-13-24-22(15-19)28(17-18-7-2-1-3-8-18)26(30)21-10-4-5-11-23(21)33(24)31/h1-15H,16-17H2,(H,27,29)/t33-/m0/s1
InChIKeyOCGGPWRCWQBEID-XIFFEERXSA-N
MW456.52 g/mol
LogP4.54
Rot. Bonds5

About (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663103) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92663103
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C26H20N2O4S/c29-25(27-16-20-9-6-14-32-20)19-12-13-24-22(15-19)28(17-18-7-2-1-3-8-18)26(30)21-10-4-5-11-23(21)33(24)31/h1-15H,16-17H2,(H,27,29)/t33-/m0/s1
InChIKeyOCGGPWRCWQBEID-XIFFEERXSA-N
XLogP4.54
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860952
(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663108
3-[[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55877403
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
(11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662972
5-benzyl-6,11-dioxo-N-(4-phenylbutan-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861018
(11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663121
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
(11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662997
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890

Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663103) is (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O.
What is the InChIKey of (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OCGGPWRCWQBEID-XIFFEERXSA-N. The full InChI is InChI=1S/C26H20N2O4S/c29-25(27-16-20-9-6-14-32-20)19-12-13-24-22(15-19)28(17-18-7-2-1-3-8-18)26(30)21-10-4-5-11-23(21)33(24)31/h1-15H,16-17H2,(H,27,29)/t33-/m0/s1.
What are the key properties of (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 456.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).