5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C21H23N3O3S — CID 57383412

IUPAC5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN3CCCC3)cc21
InChIInChI=1S/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,25)
InChIKeyPYVFEIJTIUOBFF-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.27
Rot. Bonds4

About 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383412) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383412
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN3CCCC3)cc21
InChIInChI=1S/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,25)
InChIKeyPYVFEIJTIUOBFF-UHFFFAOYSA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383412) is 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCCN3CCCC3)cc21.
What is the InChIKey of 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PYVFEIJTIUOBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-23-17-14-15(20(25)22-10-13-24-11-4-5-12-24)8-9-19(17)28(27)18-7-3-2-6-16(18)21(23)26/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,25).
What are the key properties of 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).