ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H28FN5O4S2 — CID 3495244

About ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3495244) has the molecular formula C25H28FN5O4S2 and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 3495244
• Molecular Formula: C25H28FN5O4S2
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.16
• IUPAC Name: ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)sc2c1CCCCC2
• InChI: InChI=1S/C25H28FN5O4S2/c1-3-35-24(34)21-16-10-5-4-6-12-18(16)37-23(21)28-20(32)14-36-25-30-29-19(31(25)2)13-27-22(33)15-9-7-8-11-17(15)26/h7-9,11H,3-6,10,12-14H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: PQARHTWVXAAWTO-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3495244) is ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)sc2c1CCCCC2.

What is the InChIKey of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is PQARHTWVXAAWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S2/c1-3-35-24(34)21-16-10-5-4-6-12-18(16)37-23(21)28-20(32)14-36-25-30-29-19(31(25)2)13-27-22(33)15-9-7-8-11-17(15)26/h7-9,11H,3-6,10,12-14H2,1-2H3,(H,27,33)(H,28,32).

What are the key properties of ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 4.12, 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-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3495244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).