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

C24H26N4O3S2 — CID 19728018

About methyl 2-[[2-[(5-phenyl-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-phenyl-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 19728018) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is methyl 2-[[2-[(5-phenyl-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-phenyl-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: 19728018
• Molecular Formula: C24H26N4O3S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.14
• IUPAC Name: methyl 2-[[2-[(5-phenyl-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-c1ccccc1
• InChI: InChI=1S/C24H26N4O3S2/c1-3-14-28-21(16-10-6-4-7-11-16)26-27-24(28)32-15-19(29)25-22-20(23(30)31-2)17-12-8-5-9-13-18(17)33-22/h3-4,6-7,10-11H,1,5,8-9,12-15H2,2H3,(H,25,29)
• InChIKey: UPIYTTNMXKPTTD-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-phenyl-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-phenyl-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 19728018) is methyl 2-[[2-[(5-phenyl-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-phenyl-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-phenyl-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-c1ccccc1.

What is the InChIKey of methyl 2-[[2-[(5-phenyl-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 UPIYTTNMXKPTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-3-14-28-21(16-10-6-4-7-11-16)26-27-24(28)32-15-19(29)25-22-20(23(30)31-2)17-12-8-5-9-13-18(17)33-22/h3-4,6-7,10-11H,1,5,8-9,12-15H2,2H3,(H,25,29).

What are the key properties of methyl 2-[[2-[(5-phenyl-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-phenyl-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 482.63 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(5-phenyl-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 19728018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).