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

C25H27Cl2N5O4S2 — CID 126370118

About ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126370118) has the molecular formula C25H27Cl2N5O4S2 and a molecular weight of 596.56 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126370118
• Molecular Formula: C25H27Cl2N5O4S2
• Molecular Weight: 596.56 g/mol
• Exact Mass: 595.09
• IUPAC Name: ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-methyl-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)n2C)sc2c1CCCC2
• InChI: InChI=1S/C25H27Cl2N5O4S2/c1-4-36-24(35)20-15-7-5-6-8-18(15)38-23(20)29-19(33)12-37-25-31-30-21(32(25)3)13(2)28-22(34)14-9-10-16(26)17(27)11-14/h9-11,13H,4-8,12H2,1-3H3,(H,28,34)(H,29,33)/t13-/m0/s1
• InChIKey: ZCRDGJAEPKHLJU-ZDUSSCGKSA-N
• XLogP: 5.46
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	5.46
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-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126370118) is ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-methyl-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-methyl-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-methyl-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)n2C)sc2c1CCCC2.

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

The InChIKey is ZCRDGJAEPKHLJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4S2/c1-4-36-24(35)20-15-7-5-6-8-18(15)38-23(20)29-19(33)12-37-25-31-30-21(32(25)3)13(2)28-22(34)14-9-10-16(26)17(27)11-14/h9-11,13H,4-8,12H2,1-3H3,(H,28,34)(H,29,33)/t13-/m0/s1.

What are the key properties of ethyl 2-[[2-[[5-[(1S)-1-[(3,4-dichlorobenzoyl)amino]ethyl]-4-methyl-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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 596.56 g/mol, XLogP of 5.46, 9 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-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126370118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).