N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C26H31N3O4S — CID 55371607

About N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55371607) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 55371607
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: C=CCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(OCCC)c(OCCC)c3)ccc2c1=O
• InChI: InChI=1S/C26H31N3O4S/c1-5-12-29-25(31)20-10-8-19(15-21(20)28-26(29)34)24(30)27-17(4)18-9-11-22(32-13-6-2)23(16-18)33-14-7-3/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,27,30)(H,28,34)
• InChIKey: MAXSBFCYCSAGGJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55371607) is N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

What is the SMILES notation for N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The canonical SMILES for N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(OCCC)c(OCCC)c3)ccc2c1=O.

What is the InChIKey of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is MAXSBFCYCSAGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-5-12-29-25(31)20-10-8-19(15-21(20)28-26(29)34)24(30)27-17(4)18-9-11-22(32-13-6-2)23(16-18)33-14-7-3/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,27,30)(H,28,34).

What are the key properties of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?

N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).