4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C26H30N2O3S — CID 110528207

About 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528207) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
• PubChem CID: 110528207
• Molecular Formula: C26H30N2O3S
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.20
• IUPAC Name: 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
• SMILES: CCCN1C(=S)NC(c2ccc(OCc3ccccc3)c(OCC)c2)C2=C1CCCC2=O
• InChI: InChI=1S/C26H30N2O3S/c1-3-15-28-20-11-8-12-21(29)24(20)25(27-26(28)32)19-13-14-22(23(16-19)30-4-2)31-17-18-9-6-5-7-10-18/h5-7,9-10,13-14,16,25H,3-4,8,11-12,15,17H2,1-2H3,(H,27,32)
• InChIKey: OFZVBXINZPUONR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.60
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The IUPAC name of 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528207) is 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

What is the SMILES notation for 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The canonical SMILES for 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCN1C(=S)NC(c2ccc(OCc3ccccc3)c(OCC)c2)C2=C1CCCC2=O.

What is the InChIKey of 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

The InChIKey is OFZVBXINZPUONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-3-15-28-20-11-8-12-21(29)24(20)25(27-26(28)32)19-13-14-22(23(16-19)30-4-2)31-17-18-9-6-5-7-10-18/h5-7,9-10,13-14,16,25H,3-4,8,11-12,15,17H2,1-2H3,(H,27,32).

What are the key properties of 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?

4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 450.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).