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

C23H25ClN4O3S2 — CID 19728695

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

methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19728695) has the molecular formula C23H25ClN4O3S2 and a molecular weight of 505.07 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19728695
• Molecular Formula: C23H25ClN4O3S2
• Molecular Weight: 505.07 g/mol
• Exact Mass: 504.11
• IUPAC Name: methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C23H25ClN4O3S2/c1-3-28-20(14-9-11-15(24)12-10-14)26-27-23(28)32-13-18(29)25-21-19(22(30)31-2)16-7-5-4-6-8-17(16)33-21/h9-12H,3-8,13H2,1-2H3,(H,25,29)
• InChIKey: ZIBWXVFCPWZPKT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.07
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19728695) is methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-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 methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is ZIBWXVFCPWZPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S2/c1-3-28-20(14-9-11-15(24)12-10-14)26-27-23(28)32-13-18(29)25-21-19(22(30)31-2)16-7-5-4-6-8-17(16)33-21/h9-12H,3-8,13H2,1-2H3,(H,25,29).

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

methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-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 505.07 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-chlorophenyl)-4-ethyl-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 19728695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).