methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate

C17H19Cl2N3O3S — CID 68580137

About methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate

methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate (PubChem CID 68580137) has the molecular formula C17H19Cl2N3O3S and a molecular weight of 416.33 g/mol. Its IUPAC name is methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
• PubChem CID: 68580137
• Molecular Formula: C17H19Cl2N3O3S
• Molecular Weight: 416.33 g/mol
• Exact Mass: 415.05
• IUPAC Name: methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate
• SMILES: COC(=O)c1ccc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1
• InChI: InChI=1S/C17H19Cl2N3O3S/c1-9-13(18)14(19)15(20-9)16(23)21-10-5-7-22(8-6-10)12-4-3-11(26-12)17(24)25-2/h3-4,10,20H,5-8H2,1-2H3,(H,21,23)
• InChIKey: ZIHZDXPGMLJFMY-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.33
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate (CID 68580137) is methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate is COC(=O)c1ccc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1.

What is the InChIKey of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate?

The InChIKey is ZIHZDXPGMLJFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S/c1-9-13(18)14(19)15(20-9)16(23)21-10-5-7-22(8-6-10)12-4-3-11(26-12)17(24)25-2/h3-4,10,20H,5-8H2,1-2H3,(H,21,23).

What are the key properties of methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate?

methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate has a molecular weight of 416.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 68580137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).