5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide

C41H46N4O3S2 — CID 144758473

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

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide (PubChem CID 144758473) has the molecular formula C41H46N4O3S2 and a molecular weight of 706.98 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide
• PubChem CID: 144758473
• Molecular Formula: C41H46N4O3S2
• Molecular Weight: 706.98 g/mol
• Exact Mass: 706.30
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NSc4ccccc4)cc3)nc2)cc1
• InChI: InChI=1S/C41H46N4O3S2/c1-5-6-7-8-12-25-48-33-21-19-30(20-22-33)32-27-42-38(43-28-32)31-17-15-29(16-18-31)26-35(39(46)45-50-34-13-10-9-11-14-34)44-40(47)36-23-24-37(49-36)41(2,3)4/h9-11,13-24,27-28,35H,5-8,12,25-26H2,1-4H3,(H,44,47)(H,45,46)
• InChIKey: QGRSKDSEPVYVNQ-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.98
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide (CID 144758473) is 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-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-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NSc4ccccc4)cc3)nc2)cc1.

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

The InChIKey is QGRSKDSEPVYVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N4O3S2/c1-5-6-7-8-12-25-48-33-21-19-30(20-22-33)32-27-42-38(43-28-32)31-17-15-29(16-18-31)26-35(39(46)45-50-34-13-10-9-11-14-34)44-40(47)36-23-24-37(49-36)41(2,3)4/h9-11,13-24,27-28,35H,5-8,12,25-26H2,1-4H3,(H,44,47)(H,45,46).

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

5-tert-butyl-N-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide has a molecular weight of 706.98 g/mol, XLogP of 9.68, 16 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-1-(phenylsulfanylamino)propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 144758473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).