tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate

C24H26BrClN4O4S — CID 170554394

About tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 170554394) has the molecular formula C24H26BrClN4O4S and a molecular weight of 581.92 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
• PubChem CID: 170554394
• Molecular Formula: C24H26BrClN4O4S
• Molecular Weight: 581.92 g/mol
• Exact Mass: 580.05
• IUPAC Name: tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
• SMILES: Cc1c(Cl)cccc1SNC(=O)C1=C(NCc2ccncc2Br)CCN(C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C24H26BrClN4O4S/c1-14-17(26)6-5-7-19(14)35-29-21(31)20-18(28-12-15-8-10-27-13-16(15)25)9-11-30(22(20)32)23(33)34-24(2,3)4/h5-8,10,13,28H,9,11-12H2,1-4H3,(H,29,31)
• InChIKey: JMTLLTBJLDRVSV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.92
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 170554394) is tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate is Cc1c(Cl)cccc1SNC(=O)C1=C(NCc2ccncc2Br)CCN(C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?

The InChIKey is JMTLLTBJLDRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4O4S/c1-14-17(26)6-5-7-19(14)35-29-21(31)20-18(28-12-15-8-10-27-13-16(15)25)9-11-30(22(20)32)23(33)34-24(2,3)4/h5-8,10,13,28H,9,11-12H2,1-4H3,(H,29,31).

What are the key properties of tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?

tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 581.92 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3-bromo-4-pyridinyl)methylamino]-5-[(3-chloro-2-methylphenyl)sulfanylcarbamoyl]-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 170554394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).