ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate

C28H37ClN4O6S3 — CID 20581484

About ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate (PubChem CID 20581484) has the molecular formula C28H37ClN4O6S3 and a molecular weight of 657.28 g/mol. Its IUPAC name is ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate
• PubChem CID: 20581484
• Molecular Formula: C28H37ClN4O6S3
• Molecular Weight: 657.28 g/mol
• Exact Mass: 656.16
• IUPAC Name: ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)C1
• InChI: InChI=1S/C28H37ClN4O6S3/c1-2-39-28(36)19-6-3-13-31(16-19)17-20-7-4-15-33(20)25(34)18-32-14-5-8-21(27(32)35)30-42(37,38)26-12-10-23(41-26)22-9-11-24(29)40-22/h9-12,19-21,30H,2-8,13-18H2,1H3
• InChIKey: QBZIDIXMVJGAMS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.28
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate (CID 20581484) is ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC2CCCN2C(=O)CN2CCCC(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)s3)C2=O)C1.

What is the InChIKey of ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate?

The InChIKey is QBZIDIXMVJGAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O6S3/c1-2-39-28(36)19-6-3-13-31(16-19)17-20-7-4-15-33(20)25(34)18-32-14-5-8-21(27(32)35)30-42(37,38)26-12-10-23(41-26)22-9-11-24(29)40-22/h9-12,19-21,30H,2-8,13-18H2,1H3.

What are the key properties of ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate?

ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate has a molecular weight of 657.28 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[1-[2-[3-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 20581484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).