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

C28H34N4O4S2 — CID 17302208

About methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-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-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 17302208) has the molecular formula C28H34N4O4S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-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-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 17302208
• Molecular Formula: C28H34N4O4S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.20
• IUPAC Name: methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1-c1ccc(OCCCC)cc1
• InChI: InChI=1S/C28H34N4O4S2/c1-4-6-17-36-20-14-12-19(13-15-20)25-30-31-28(32(25)16-5-2)37-18-23(33)29-26-24(27(34)35-3)21-10-8-7-9-11-22(21)38-26/h5,12-15H,2,4,6-11,16-18H2,1,3H3,(H,29,33)
• InChIKey: KNJAYKMDYHWATP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-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-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 17302208) is methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-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-butoxyphenyl)-4-prop-2-enyl-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-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)nnc1-c1ccc(OCCCC)cc1.

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

The InChIKey is KNJAYKMDYHWATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S2/c1-4-6-17-36-20-14-12-19(13-15-20)25-30-31-28(32(25)16-5-2)37-18-23(33)29-26-24(27(34)35-3)21-10-8-7-9-11-22(21)38-26/h5,12-15H,2,4,6-11,16-18H2,1,3H3,(H,29,33).

What are the key properties of methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-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-butoxyphenyl)-4-prop-2-enyl-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 554.74 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-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 17302208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).