N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

C18H20N4O5S — CID 136685390

About N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide

N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 136685390) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
• PubChem CID: 136685390
• Molecular Formula: C18H20N4O5S
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.12
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCCC2
• InChI: InChI=1S/C18H20N4O5S/c1-10(28-18-20-13-6-4-3-5-12(13)17(24)21-18)16(23)19-14-9-11(22(25)26)7-8-15(14)27-2/h7-10H,3-6H2,1-2H3,(H,19,23)(H,20,21,24)
• InChIKey: QTDRYQIKAXWYIT-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 127.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 136685390) is N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc2c(c(=O)[nH]1)CCCC2.

What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

The InChIKey is QTDRYQIKAXWYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-10(28-18-20-13-6-4-3-5-12(13)17(24)21-18)16(23)19-14-9-11(22(25)26)7-8-15(14)27-2/h7-10H,3-6H2,1-2H3,(H,19,23)(H,20,21,24).

What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide?

N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 404.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-nitrophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 136685390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).