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

C27H28ClFN6O3S2 — CID 4767135

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

ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4767135) has the molecular formula C27H28ClFN6O3S2 and a molecular weight of 603.15 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4767135
• Molecular Formula: C27H28ClFN6O3S2
• Molecular Weight: 603.15 g/mol
• Exact Mass: 602.13
• IUPAC Name: ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2-c2ccc(F)cc2)sc2c1CCC(CC)C2
• InChI: InChI=1S/C27H28ClFN6O3S2/c1-4-15-6-11-18-20(12-15)40-25(22(18)26(37)38-5-2)30-21(36)14-39-27-32-31-24(23-19(28)13-34(3)33-23)35(27)17-9-7-16(29)8-10-17/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,30,36)
• InChIKey: IIUHEPNVTJQKHS-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.15
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4767135) is ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2-c2ccc(F)cc2)sc2c1CCC(CC)C2.

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

The InChIKey is IIUHEPNVTJQKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3S2/c1-4-15-6-11-18-20(12-15)40-25(22(18)26(37)38-5-2)30-21(36)14-39-27-32-31-24(23-19(28)13-34(3)33-23)35(27)17-9-7-16(29)8-10-17/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H,30,36).

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

ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 603.15 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4767135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).