methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H20FN5O3S2 — CID 3177760

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

methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3177760) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3177760
• Molecular Formula: C23H20FN5O3S2
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.10
• IUPAC Name: methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(F)cc2)sc(C)c1C
• InChI: InChI=1S/C23H20FN5O3S2/c1-13-14(2)34-21(19(13)22(31)32-3)26-18(30)12-33-23-28-27-20(15-5-4-10-25-11-15)29(23)17-8-6-16(24)7-9-17/h4-11H,12H2,1-3H3,(H,26,30)
• InChIKey: ANCGTUIHPIKDBH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3177760) is methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(F)cc2)sc(C)c1C.

What is the InChIKey of methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is ANCGTUIHPIKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-13-14(2)34-21(19(13)22(31)32-3)26-18(30)12-33-23-28-27-20(15-5-4-10-25-11-15)29(23)17-8-6-16(24)7-9-17/h4-11H,12H2,1-3H3,(H,26,30).

What are the key properties of methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 497.58 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3177760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).