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

C16H16N4OS3 — CID 172572515

IUPAC4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1sc(CS(C)=O)nc1SNc1ccc(C)c2c(C#N)c[nH]c12
InChIInChI=1S/C16H16N4OS3/c1-9-4-5-12(15-14(9)11(6-17)7-18-15)20-23-16-10(2)22-13(19-16)8-24(3)21/h4-5,7,18,20H,8H2,1-3H3
InChIKeyAPBWBIKSCUGXKD-UHFFFAOYSA-N
MW376.53 g/mol
LogP4.11
Rot. Bonds5

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

4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile (PubChem CID 172572515) has the molecular formula C16H16N4OS3 and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
PubChem CID172572515
Molecular FormulaC16H16N4OS3
Molecular Weight376.53 g/mol
Exact Mass376.05
IUPAC Name4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile
SMILESCc1sc(CS(C)=O)nc1SNc1ccc(C)c2c(C#N)c[nH]c12
InChIInChI=1S/C16H16N4OS3/c1-9-4-5-12(15-14(9)11(6-17)7-18-15)20-23-16-10(2)22-13(19-16)8-24(3)21/h4-5,7,18,20H,8H2,1-3H3
InChIKeyAPBWBIKSCUGXKD-UHFFFAOYSA-N
XLogP4.11
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 54.11
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-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The IUPAC name of 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile (CID 172572515) is 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile is Cc1sc(CS(C)=O)nc1SNc1ccc(C)c2c(C#N)c[nH]c12.
What is the InChIKey of 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
The InChIKey is APBWBIKSCUGXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS3/c1-9-4-5-12(15-14(9)11(6-17)7-18-15)20-23-16-10(2)22-13(19-16)8-24(3)21/h4-5,7,18,20H,8H2,1-3H3.
What are the key properties of 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile?
4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile has a molecular weight of 376.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[[5-methyl-2-(methylsulfinylmethyl)-1,3-thiazol-4-yl]sulfanylamino]-1H-indole-3-carbonitrile is sourced from PubChem (CID 172572515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).