[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C17H10Cl4N2O3S — CID 3294371

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 3294371) has the molecular formula C17H10Cl4N2O3S and a molecular weight of 464.16 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 3294371
• Molecular Formula: C17H10Cl4N2O3S
• Molecular Weight: 464.16 g/mol
• Exact Mass: 461.92
• IUPAC Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
• SMILES: Cc1nc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C17H10Cl4N2O3S/c1-7-10(19)5-11(20)16(22-7)23-13(24)6-26-17(25)15-14(21)9-3-2-8(18)4-12(9)27-15/h2-5H,6H2,1H3,(H,22,23,24)
• InChIKey: STGKJKBOTXTSAD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.16
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 3294371) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is Cc1nc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c(Cl)cc1Cl.

What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

The InChIKey is STGKJKBOTXTSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl4N2O3S/c1-7-10(19)5-11(20)16(22-7)23-13(24)6-26-17(25)15-14(21)9-3-2-8(18)4-12(9)27-15/h2-5H,6H2,1H3,(H,22,23,24).

What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 464.16 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3294371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).