3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile

C21H17N3OS2 — CID 7634007

IUPAC3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)CSC2=Nc3ccccc3CS2)c2ccccc21
InChIInChI=1S/C21H17N3OS2/c22-10-5-11-24-12-17(16-7-2-4-9-19(16)24)20(25)14-27-21-23-18-8-3-1-6-15(18)13-26-21/h1-4,6-9,12H,5,11,13-14H2
InChIKeyFUMMNEZNZJXQKC-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.41
Rot. Bonds5

About 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile

3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile (PubChem CID 7634007) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
PubChem CID7634007
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)CSC2=Nc3ccccc3CS2)c2ccccc21
InChIInChI=1S/C21H17N3OS2/c22-10-5-11-24-12-17(16-7-2-4-9-19(16)24)20(25)14-27-21-23-18-8-3-1-6-15(18)13-26-21/h1-4,6-9,12H,5,11,13-14H2
InChIKeyFUMMNEZNZJXQKC-UHFFFAOYSA-N
XLogP5.41
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 7633504
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 26550364
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-cyanoethyl)-N-methylacetamide
CID 7633557
3-[3-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55496261
3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 110880242
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 86909797
3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55320590
3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112777954
3-[3-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 7817861
3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112785713
3-[3-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55311984

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile (CID 7634007) is 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile is N#CCCn1cc(C(=O)CSC2=Nc3ccccc3CS2)c2ccccc21.
What is the InChIKey of 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile?
The InChIKey is FUMMNEZNZJXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c22-10-5-11-24-12-17(16-7-2-4-9-19(16)24)20(25)14-27-21-23-18-8-3-1-6-15(18)13-26-21/h1-4,6-9,12H,5,11,13-14H2.
What are the key properties of 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile?
3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile has a molecular weight of 391.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 7634007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).