(11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C21H17N3O3S — CID 57383436

IUPAC(11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3cccnc3)cc21
InChIInChI=1S/C21H17N3O3S/c1-24-17-11-15(20(25)23-13-14-5-4-10-22-12-14)8-9-19(17)28(27)18-7-3-2-6-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)/t28-/m0/s1
InChIKeyRANRSXNHVJZBGA-NDEPHWFRSA-N
MW391.45 g/mol
LogP2.77
Rot. Bonds3

About (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383436) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383436
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3cccnc3)cc21
InChIInChI=1S/C21H17N3O3S/c1-24-17-11-15(20(25)23-13-14-5-4-10-22-12-14)8-9-19(17)28(27)18-7-3-2-6-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)/t28-/m0/s1
InChIKeyRANRSXNHVJZBGA-NDEPHWFRSA-N
XLogP2.77
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383436) is (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3cccnc3)cc21.
What is the InChIKey of (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is RANRSXNHVJZBGA-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-24-17-11-15(20(25)23-13-14-5-4-10-22-12-14)8-9-19(17)28(27)18-7-3-2-6-16(18)21(24)26/h2-12H,13H2,1H3,(H,23,25)/t28-/m0/s1.
What are the key properties of (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-methyl-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).