ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C19H23N3O5S3 — CID 24571816

About ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 24571816) has the molecular formula C19H23N3O5S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 24571816
• Molecular Formula: C19H23N3O5S3
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.08
• IUPAC Name: ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1ccsc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1
• InChI: InChI=1S/C19H23N3O5S3/c1-2-27-19(24)15-8-11-28-18(15)21-16(23)13-29-17-7-6-14(12-20-17)30(25,26)22-9-4-3-5-10-22/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,21,23)
• InChIKey: KPQYFUPXEUDYFC-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 24571816) is ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1.

What is the InChIKey of ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is KPQYFUPXEUDYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S3/c1-2-27-19(24)15-8-11-28-18(15)21-16(23)13-29-17-7-6-14(12-20-17)30(25,26)22-9-4-3-5-10-22/h6-8,11-12H,2-5,9-10,13H2,1H3,(H,21,23).

What are the key properties of ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?

ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24571816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).