2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

C23H25ClN4O5S — CID 16959074

About 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 16959074) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
• PubChem CID: 16959074
• Molecular Formula: C23H25ClN4O5S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.12
• IUPAC Name: 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C
• InChI: InChI=1S/C23H25ClN4O5S/c1-13(2)9-10-27-22(30)17-7-5-15(24)11-18(17)26-23(27)34-14(3)21(29)25-19-12-16(28(31)32)6-8-20(19)33-4/h5-8,11-14H,9-10H2,1-4H3,(H,25,29)
• InChIKey: SRPKUKHYMBNNAD-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	5.13
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-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?

The IUPAC name of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (CID 16959074) is 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

What is the SMILES notation for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?

The canonical SMILES for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C.

What is the InChIKey of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?

The InChIKey is SRPKUKHYMBNNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c1-13(2)9-10-27-22(30)17-7-5-15(24)11-18(17)26-23(27)34-14(3)21(29)25-19-12-16(28(31)32)6-8-20(19)33-4/h5-8,11-14H,9-10H2,1-4H3,(H,25,29).

What are the key properties of 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 505.00 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 16959074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).