N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide

C28H27N3O3S — CID 46606415

About N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide

N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 46606415) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 46606415
• Molecular Formula: C28H27N3O3S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.18
• IUPAC Name: N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
• SMILES: CC(C)c1ccccc1-n1c(SCC(=O)NC2CCOc3ccccc32)nc2ccccc2c1=O
• InChI: InChI=1S/C28H27N3O3S/c1-18(2)19-9-4-7-13-24(19)31-27(33)21-11-3-6-12-22(21)30-28(31)35-17-26(32)29-23-15-16-34-25-14-8-5-10-20(23)25/h3-14,18,23H,15-17H2,1-2H3,(H,29,32)
• InChIKey: NODJUKJXBURQIL-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide (CID 46606415) is N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide is CC(C)c1ccccc1-n1c(SCC(=O)NC2CCOc3ccccc32)nc2ccccc2c1=O.

What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

The InChIKey is NODJUKJXBURQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-18(2)19-9-4-7-13-24(19)31-27(33)21-11-3-6-12-22(21)30-28(31)35-17-26(32)29-23-15-16-34-25-14-8-5-10-20(23)25/h3-14,18,23H,15-17H2,1-2H3,(H,29,32).

What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide?

N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 485.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dihydro-2H-chromen-4-yl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46606415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).