5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile

C14H11N3OS2 — CID 79613425

IUPAC5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C14H11N3OS2/c15-5-9-3-11(19-7-9)6-16-10-1-2-13-12(4-10)17-14(18)8-20-13/h1-4,7,16H,6,8H2,(H,17,18)
InChIKeyRLJNSYSNROZAPQ-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.28
Rot. Bonds3

About 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile

5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 79613425) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile
PubChem CID79613425
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc3c(c2)NC(=O)CS3)c1
InChIInChI=1S/C14H11N3OS2/c15-5-9-3-11(19-7-9)6-16-10-1-2-13-12(4-10)17-14(18)8-20-13/h1-4,7,16H,6,8H2,(H,17,18)
InChIKeyRLJNSYSNROZAPQ-UHFFFAOYSA-N
XLogP3.28
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile (CID 79613425) is 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc3c(c2)NC(=O)CS3)c1.
What is the InChIKey of 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is RLJNSYSNROZAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2/c15-5-9-3-11(19-7-9)6-16-10-1-2-13-12(4-10)17-14(18)8-20-13/h1-4,7,16H,6,8H2,(H,17,18).
What are the key properties of 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile?
5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 301.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).