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

C29H36N4O4S2 — CID 19632827

About methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-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-tert-butylphenoxy)methyl]-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 19632827) has the molecular formula C29H36N4O4S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-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-tert-butylphenoxy)methyl]-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: 19632827
• Molecular Formula: C29H36N4O4S2
• Molecular Weight: 568.77 g/mol
• Exact Mass: 568.22
• IUPAC Name: methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-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(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C29H36N4O4S2/c1-6-16-33-23(17-37-20-14-12-19(13-15-20)29(2,3)4)31-32-28(33)38-18-24(34)30-26-25(27(35)36-5)21-10-8-7-9-11-22(21)39-26/h6,12-15H,1,7-11,16-18H2,2-5H3,(H,30,34)
• InChIKey: KDWVQWIXFWXREM-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.77
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-tert-butylphenoxy)methyl]-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-tert-butylphenoxy)methyl]-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 19632827) is methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-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-tert-butylphenoxy)methyl]-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-tert-butylphenoxy)methyl]-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(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2.

What is the InChIKey of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-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 KDWVQWIXFWXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S2/c1-6-16-33-23(17-37-20-14-12-19(13-15-20)29(2,3)4)31-32-28(33)38-18-24(34)30-26-25(27(35)36-5)21-10-8-7-9-11-22(21)39-26/h6,12-15H,1,7-11,16-18H2,2-5H3,(H,30,34).

What are the key properties of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-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-tert-butylphenoxy)methyl]-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 568.77 g/mol, XLogP of 6.19, 10 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-tert-butylphenoxy)methyl]-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 19632827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).