N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C25H22ClN3O4S — CID 55519539

About N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55519539) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• PubChem CID: 55519539
• Molecular Formula: C25H22ClN3O4S
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.10
• IUPAC Name: N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
• SMILES: COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccc3Oc3ccccc3Cl)ccc2c1=O
• InChI: InChI=1S/C25H22ClN3O4S/c1-32-14-6-13-29-24(31)17-12-11-16(15-20(17)28-25(29)34)23(30)27-19-8-3-5-10-22(19)33-21-9-4-2-7-18(21)26/h2-5,7-12,15H,6,13-14H2,1H3,(H,27,30)(H,28,34)
• InChIKey: UPTKNSQVXNKSAT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The IUPAC name of N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55519539) is N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

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

The canonical SMILES for N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccccc3Oc3ccccc3Cl)ccc2c1=O.

What is the InChIKey of N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?

The InChIKey is UPTKNSQVXNKSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-32-14-6-13-29-24(31)17-12-11-16(15-20(17)28-25(29)34)23(30)27-19-8-3-5-10-22(19)33-21-9-4-2-7-18(21)26/h2-5,7-12,15H,6,13-14H2,1H3,(H,27,30)(H,28,34).

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

N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenoxy)phenyl]-3-(3-methoxypropyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55519539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).