1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione

C15H14N2O2S — CID 6320912

IUPAC1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione
SMILESCCc1c(C)[nH]c(=O)c2c1Sc1ccccc1C(=O)N2
InChIInChI=1S/C15H14N2O2S/c1-3-9-8(2)16-15(19)12-13(9)20-11-7-5-4-6-10(11)14(18)17-12/h4-7H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOMOXBGJNXHZWNC-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.96
Rot. Bonds1

About 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione

1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione (PubChem CID 6320912) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione.

Molecular Properties

Compound Name1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione
PubChem CID6320912
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione
SMILESCCc1c(C)[nH]c(=O)c2c1Sc1ccccc1C(=O)N2
InChIInChI=1S/C15H14N2O2S/c1-3-9-8(2)16-15(19)12-13(9)20-11-7-5-4-6-10(11)14(18)17-12/h4-7H,3H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyOMOXBGJNXHZWNC-UHFFFAOYSA-N
XLogP2.96
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione?
The IUPAC name of 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione (CID 6320912) is 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione.
What is the SMILES notation for 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione?
The canonical SMILES for 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione is CCc1c(C)[nH]c(=O)c2c1Sc1ccccc1C(=O)N2.
What is the InChIKey of 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione?
The InChIKey is OMOXBGJNXHZWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-3-9-8(2)16-15(19)12-13(9)20-11-7-5-4-6-10(11)14(18)17-12/h4-7H,3H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione?
1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione has a molecular weight of 286.36 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3,5-dihydropyrido[4,3-b][1,4]benzothiazepine-4,6-dione is sourced from PubChem (CID 6320912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).