N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

C26H31N3O3S — CID 46541406

About N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 46541406) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 46541406
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: COCCCn1c(=S)[nH]c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CC3)ccc2c1=O
• InChI: InChI=1S/C26H31N3O3S/c1-17(2)19-7-5-18(6-8-19)16-29(21-10-11-21)24(30)20-9-12-22-23(15-20)27-26(33)28(25(22)31)13-4-14-32-3/h5-9,12,15,17,21H,4,10-11,13-14,16H2,1-3H3,(H,27,33)
• InChIKey: FOLPSGFLVZNHOH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 46541406) is N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CC3)ccc2c1=O.

What is the InChIKey of N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is FOLPSGFLVZNHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-17(2)19-7-5-18(6-8-19)16-29(21-10-11-21)24(30)20-9-12-22-23(15-20)27-26(33)28(25(22)31)13-4-14-32-3/h5-9,12,15,17,21H,4,10-11,13-14,16H2,1-3H3,(H,27,33).

What are the key properties of N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide?

N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 465.62 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-(3-methoxypropyl)-4-oxo-N-[(4-propan-2-ylphenyl)methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 46541406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).