5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C38H48N4O6S2 — CID 123532028

About 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 123532028) has the molecular formula C38H48N4O6S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 123532028
• Molecular Formula: C38H48N4O6S2
• Molecular Weight: 720.96 g/mol
• Exact Mass: 720.30
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NS(=O)(=O)CCOC)cc3)nc2)cc1
• InChI: InChI=1S/C38H48N4O6S2/c1-6-7-8-9-10-21-48-31-17-15-28(16-18-31)30-25-39-35(40-26-30)29-13-11-27(12-14-29)24-32(36(43)42-50(45,46)23-22-47-5)41-37(44)33-19-20-34(49-33)38(2,3)4/h11-20,25-26,32H,6-10,21-24H2,1-5H3,(H,41,44)(H,42,43)
• InChIKey: ZBCYLXBNMIOWED-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.96
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 123532028) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NS(=O)(=O)CCOC)cc3)nc2)cc1.

What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is ZBCYLXBNMIOWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O6S2/c1-6-7-8-9-10-21-48-31-17-15-28(16-18-31)30-25-39-35(40-26-30)29-13-11-27(12-14-29)24-32(36(43)42-50(45,46)23-22-47-5)41-37(44)33-19-20-34(49-33)38(2,3)4/h11-20,25-26,32H,6-10,21-24H2,1-5H3,(H,41,44)(H,42,43).

What are the key properties of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 720.96 g/mol, XLogP of 6.95, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-(2-methoxyethylsulfonylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 123532028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).