[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C14H10Cl2N6O3S — CID 55705057

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 55705057) has the molecular formula C14H10Cl2N6O3S and a molecular weight of 413.25 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
• PubChem CID: 55705057
• Molecular Formula: C14H10Cl2N6O3S
• Molecular Weight: 413.25 g/mol
• Exact Mass: 411.99
• IUPAC Name: [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
• SMILES: Cc1c(Cl)cnc(NC(=O)COC(=O)c2sccc2-n2cnnn2)c1Cl
• InChI: InChI=1S/C14H10Cl2N6O3S/c1-7-8(15)4-17-13(11(7)16)19-10(23)5-25-14(24)12-9(2-3-26-12)22-6-18-20-21-22/h2-4,6H,5H2,1H3,(H,17,19,23)
• InChIKey: IZPVZSHTZOVLBW-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.25
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 55705057) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2sccc2-n2cnnn2)c1Cl.

What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

The InChIKey is IZPVZSHTZOVLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N6O3S/c1-7-8(15)4-17-13(11(7)16)19-10(23)5-25-14(24)12-9(2-3-26-12)22-6-18-20-21-22/h2-4,6H,5H2,1H3,(H,17,19,23).

What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 413.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 55705057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).