1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate

C29H33ClN2O7S — CID 71201359

About 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate

1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate (PubChem CID 71201359) has the molecular formula C29H33ClN2O7S and a molecular weight of 589.11 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate
• PubChem CID: 71201359
• Molecular Formula: C29H33ClN2O7S
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.17
• IUPAC Name: 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate
• SMILES: CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCC(C)(C)OC(=O)C(=O)OC(C)(C)C)c(OC)c1
• InChI: InChI=1S/C29H33ClN2O7S/c1-28(2,3)38-26(34)27(35)39-29(4,5)16-37-21-13-12-19(14-22(21)36-7)32-25(33)24-20(31-6)15-23(40-24)17-8-10-18(30)11-9-17/h8-15,31H,16H2,1-7H3,(H,32,33)
• InChIKey: MCNBWVKGWDVRFS-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.11
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate?

The IUPAC name of 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate (CID 71201359) is 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate?

The canonical SMILES for 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(OCC(C)(C)OC(=O)C(=O)OC(C)(C)C)c(OC)c1.

What is the InChIKey of 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate?

The InChIKey is MCNBWVKGWDVRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O7S/c1-28(2,3)38-26(34)27(35)39-29(4,5)16-37-21-13-12-19(14-22(21)36-7)32-25(33)24-20(31-6)15-23(40-24)17-8-10-18(30)11-9-17/h8-15,31H,16H2,1-7H3,(H,32,33).

What are the key properties of 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate?

1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate has a molecular weight of 589.11 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[1-[4-[[5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carbonyl]amino]-2-methoxyphenoxy]-2-methylpropan-2-yl] oxalate is sourced from PubChem (CID 71201359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).