[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C18H15Cl2N3O3S — CID 3323643

About [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 3323643) has the molecular formula C18H15Cl2N3O3S and a molecular weight of 424.31 g/mol. Its IUPAC name is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
• PubChem CID: 3323643
• Molecular Formula: C18H15Cl2N3O3S
• Molecular Weight: 424.31 g/mol
• Exact Mass: 423.02
• IUPAC Name: [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
• SMILES: CC1CCc2c(sc(NC(=O)COC(=O)c3nc(Cl)ccc3Cl)c2C#N)C1
• InChI: InChI=1S/C18H15Cl2N3O3S/c1-9-2-3-10-11(7-21)17(27-13(10)6-9)23-15(24)8-26-18(25)16-12(19)4-5-14(20)22-16/h4-5,9H,2-3,6,8H2,1H3,(H,23,24)
• InChIKey: YVEKNUSFZAXEDB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.31
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The IUPAC name of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 3323643) is [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

What is the SMILES notation for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The canonical SMILES for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CC1CCc2c(sc(NC(=O)COC(=O)c3nc(Cl)ccc3Cl)c2C#N)C1.

What is the InChIKey of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

The InChIKey is YVEKNUSFZAXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3S/c1-9-2-3-10-11(7-21)17(27-13(10)6-9)23-15(24)8-26-18(25)16-12(19)4-5-14(20)22-16/h4-5,9H,2-3,6,8H2,1H3,(H,23,24).

What are the key properties of [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?

[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 424.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 3323643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).