4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile

C10H8N2OS — CID 114827342

IUPAC4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)SCCC(=O)N2
InChIInChI=1S/C10H8N2OS/c11-6-7-1-2-8-9(5-7)14-4-3-10(13)12-8/h1-2,5H,3-4H2,(H,12,13)
InChIKeyGQHGMHFQWHBHDN-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.99
Rot. Bonds

About 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile

4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile (PubChem CID 114827342) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile.

Molecular Properties

Compound Name4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
PubChem CID114827342
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
SMILESN#Cc1ccc2c(c1)SCCC(=O)N2
InChIInChI=1S/C10H8N2OS/c11-6-7-1-2-8-9(5-7)14-4-3-10(13)12-8/h1-2,5H,3-4H2,(H,12,13)
InChIKeyGQHGMHFQWHBHDN-UHFFFAOYSA-N
XLogP1.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile?
The IUPAC name of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile (CID 114827342) is 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile.
What is the SMILES notation for 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile?
The canonical SMILES for 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile is N#Cc1ccc2c(c1)SCCC(=O)N2.
What is the InChIKey of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile?
The InChIKey is GQHGMHFQWHBHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c11-6-7-1-2-8-9(5-7)14-4-3-10(13)12-8/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile?
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile has a molecular weight of 204.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile is sourced from PubChem (CID 114827342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).