ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29Cl2N5O4S2 — CID 126362430

About ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126362430) has the molecular formula C26H29Cl2N5O4S2 and a molecular weight of 610.59 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126362430
• Molecular Formula: C26H29Cl2N5O4S2
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.10
• IUPAC Name: ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2CC)sc2c1CCCC2
• InChI: InChI=1S/C26H29Cl2N5O4S2/c1-4-33-22(14(3)29-23(35)15-10-11-17(27)18(28)12-15)31-32-26(33)38-13-20(34)30-24-21(25(36)37-5-2)16-8-6-7-9-19(16)39-24/h10-12,14H,4-9,13H2,1-3H3,(H,29,35)(H,30,34)/t14-/m0/s1
• InChIKey: JSPMCAGPBAYEIM-AWEZNQCLSA-N
• XLogP: 5.94
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126362430) is ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2CC)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JSPMCAGPBAYEIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H29Cl2N5O4S2/c1-4-33-22(14(3)29-23(35)15-10-11-17(27)18(28)12-15)31-32-26(33)38-13-20(34)30-24-21(25(36)37-5-2)16-8-6-7-9-19(16)39-24/h10-12,14H,4-9,13H2,1-3H3,(H,29,35)(H,30,34)/t14-/m0/s1.

What are the key properties of ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 610.59 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126362430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).