4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile

C16H16N4OS3 — CID 172572624

IUPAC4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2cnc(CCS(C)=O)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H16N4OS3/c1-10-3-4-12(16-15(10)11(7-17)8-19-16)20-23-14-9-18-13(22-14)5-6-24(2)21/h3-4,8-9,19-20H,5-6H2,1-2H3
InChIKeyGQMHPKCDOODSFC-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.84
Rot. Bonds6

About 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile

4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 172572624) has the molecular formula C16H16N4OS3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID172572624
Molecular FormulaC16H16N4OS3
Molecular Weight376.53 g/mol
Exact Mass376.05
IUPAC Name4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1ccc(NSc2cnc(CCS(C)=O)s2)c2[nH]cc(C#N)c12
InChIInChI=1S/C16H16N4OS3/c1-10-3-4-12(16-15(10)11(7-17)8-19-16)20-23-14-9-18-13(22-14)5-6-24(2)21/h3-4,8-9,19-20H,5-6H2,1-2H3
InChIKeyGQMHPKCDOODSFC-UHFFFAOYSA-N
XLogP3.84
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 172572624) is 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile is Cc1ccc(NSc2cnc(CCS(C)=O)s2)c2[nH]cc(C#N)c12.
What is the InChIKey of 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is GQMHPKCDOODSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS3/c1-10-3-4-12(16-15(10)11(7-17)8-19-16)20-23-14-9-18-13(22-14)5-6-24(2)21/h3-4,8-9,19-20H,5-6H2,1-2H3.
What are the key properties of 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile?
4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 376.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[2-(2-methylsulfinylethyl)-1,3-thiazol-5-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 172572624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).