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

C23H22ClFN6O3S2 — CID 4767271

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

ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4767271) has the molecular formula C23H22ClFN6O3S2 and a molecular weight of 549.05 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]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 4767271
• Molecular Formula: C23H22ClFN6O3S2
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.09
• IUPAC Name: ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2-c2ccc(F)cc2)sc(C)c1C
• InChI: InChI=1S/C23H22ClFN6O3S2/c1-5-34-22(33)18-12(2)13(3)36-21(18)26-17(32)11-35-23-28-27-20(19-16(24)10-30(4)29-19)31(23)15-8-6-14(25)7-9-15/h6-10H,5,11H2,1-4H3,(H,26,32)
• InChIKey: KVGPLDMEENSWMS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.05
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]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-3-carboxylate (CID 4767271) is ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-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]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3nn(C)cc3Cl)n2-c2ccc(F)cc2)sc(C)c1C.

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]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is KVGPLDMEENSWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O3S2/c1-5-34-22(33)18-12(2)13(3)36-21(18)26-17(32)11-35-23-28-27-20(19-16(24)10-30(4)29-19)31(23)15-8-6-14(25)7-9-15/h6-10H,5,11H2,1-4H3,(H,26,32).

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]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[2-[[5-(4-chloro-1-methylpyrazol-3-yl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 549.05 g/mol, XLogP of 5.05, 8 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4767271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).