6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C18H17N3S3 — CID 43968966

About 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 43968966) has the molecular formula C18H17N3S3 and a molecular weight of 371.56 g/mol. Its IUPAC name is 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 43968966
• Molecular Formula: C18H17N3S3
• Molecular Weight: 371.56 g/mol
• Exact Mass: 371.06
• IUPAC Name: 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CSc1cccc2sc(Nc3sc4c(c3C#N)CCC(C)C4)nc12
• InChI: InChI=1S/C18H17N3S3/c1-10-6-7-11-12(9-19)17(23-15(11)8-10)21-18-20-16-13(22-2)4-3-5-14(16)24-18/h3-5,10H,6-8H2,1-2H3,(H,20,21)
• InChIKey: WUQBCLXBCFPBMK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 43968966) is 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CSc1cccc2sc(Nc3sc4c(c3C#N)CCC(C)C4)nc12.

What is the InChIKey of 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is WUQBCLXBCFPBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S3/c1-10-6-7-11-12(9-19)17(23-15(11)8-10)21-18-20-16-13(22-2)4-3-5-14(16)24-18/h3-5,10H,6-8H2,1-2H3,(H,20,21).

What are the key properties of 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 371.56 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 43968966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).