methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C24H31ClN4O7S2 — CID 20581502

About methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 20581502) has the molecular formula C24H31ClN4O7S2 and a molecular weight of 587.12 g/mol. Its IUPAC name is methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 20581502
• Molecular Formula: C24H31ClN4O7S2
• Molecular Weight: 587.12 g/mol
• Exact Mass: 586.13
• IUPAC Name: methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O
• InChI: InChI=1S/C24H31ClN4O7S2/c1-36-24(33)19-7-4-13-29(19)23(32)18-6-3-12-28(18)21(30)15-27-11-2-5-17(22(27)31)26-38(34,35)14-10-16-8-9-20(25)37-16/h8-10,14,17-19,26H,2-7,11-13,15H2,1H3/b14-10+
• InChIKey: YUKJGALOZVDXLG-GXDHUFHOSA-N
• XLogP: 1.44
• TPSA: 133.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.12
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 20581502) is methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CN1CCCC(NS(=O)(=O)/C=C/c2ccc(Cl)s2)C1=O.

What is the InChIKey of methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is YUKJGALOZVDXLG-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H31ClN4O7S2/c1-36-24(33)19-7-4-13-29(19)23(32)18-6-3-12-28(18)21(30)15-27-11-2-5-17(22(27)31)26-38(34,35)14-10-16-8-9-20(25)37-16/h8-10,14,17-19,26H,2-7,11-13,15H2,1H3/b14-10+.

What are the key properties of methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 587.12 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 20581502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).