ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C25H27Cl2N5O5S2 — CID 126160983

About ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 126160983) has the molecular formula C25H27Cl2N5O5S2 and a molecular weight of 612.56 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 126160983
• Molecular Formula: C25H27Cl2N5O5S2
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.08
• IUPAC Name: ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)sc(C(C)=O)c1C
• InChI: InChI=1S/C25H27Cl2N5O5S2/c1-6-37-24(36)18-12(4)20(13(5)33)39-23(18)28-17(34)10-38-25-30-21(31-32-25)19(11(2)3)29-22(35)15-8-7-14(26)9-16(15)27/h7-9,11,19H,6,10H2,1-5H3,(H,28,34)(H,29,35)(H,30,31,32)/t19-/m0/s1
• InChIKey: OWNWMFALNKOKJX-IBGZPJMESA-N
• XLogP: 5.72
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 126160983) is ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)sc(C(C)=O)c1C.

What is the InChIKey of ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is OWNWMFALNKOKJX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27Cl2N5O5S2/c1-6-37-24(36)18-12(4)20(13(5)33)39-23(18)28-17(34)10-38-25-30-21(31-32-25)19(11(2)3)29-22(35)15-8-7-14(26)9-16(15)27/h7-9,11,19H,6,10H2,1-5H3,(H,28,34)(H,29,35)(H,30,31,32)/t19-/m0/s1.

What are the key properties of ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 612.56 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-2-[[2-[[5-[(1S)-1-[(2,4-dichlorobenzoyl)amino]-2-methylpropyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 126160983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).