2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide

C19H16ClFN4O5S — CID 2611294

About 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 2611294) has the molecular formula C19H16ClFN4O5S and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
• PubChem CID: 2611294
• Molecular Formula: C19H16ClFN4O5S
• Molecular Weight: 466.88 g/mol
• Exact Mass: 466.05
• IUPAC Name: 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
• SMILES: COCCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2cc(Cl)ccc2c1=O
• InChI: InChI=1S/C19H16ClFN4O5S/c1-30-7-6-24-18(27)13-4-2-11(20)8-15(13)23-19(24)31-10-17(26)22-12-3-5-14(21)16(9-12)25(28)29/h2-5,8-9H,6-7,10H2,1H3,(H,22,26)
• InChIKey: KZKLOSCVTAWWRP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.88
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide (CID 2611294) is 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide is COCCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc2cc(Cl)ccc2c1=O.

What is the InChIKey of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?

The InChIKey is KZKLOSCVTAWWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O5S/c1-30-7-6-24-18(27)13-4-2-11(20)8-15(13)23-19(24)31-10-17(26)22-12-3-5-14(21)16(9-12)25(28)29/h2-5,8-9H,6-7,10H2,1H3,(H,22,26).

What are the key properties of 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide?

2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 466.88 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 2611294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).