2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

C24H22N4O4S2 — CID 46788064

About 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide

2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (PubChem CID 46788064) has the molecular formula C24H22N4O4S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
• PubChem CID: 46788064
• Molecular Formula: C24H22N4O4S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.11
• IUPAC Name: 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
• SMILES: Cc1ccc(-c2csc3nc(SC(C)C(=O)Nc4ccccc4[N+](=O)[O-])n(C)c(=O)c23)cc1C
• InChI: InChI=1S/C24H22N4O4S2/c1-13-9-10-16(11-14(13)2)17-12-33-22-20(17)23(30)27(4)24(26-22)34-15(3)21(29)25-18-7-5-6-8-19(18)28(31)32/h5-12,15H,1-4H3,(H,25,29)
• InChIKey: YORYKHDAUMHECV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.31
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-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide (CID 46788064) is 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide.

What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is Cc1ccc(-c2csc3nc(SC(C)C(=O)Nc4ccccc4[N+](=O)[O-])n(C)c(=O)c23)cc1C.

What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

The InChIKey is YORYKHDAUMHECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S2/c1-13-9-10-16(11-14(13)2)17-12-33-22-20(17)23(30)27(4)24(26-22)34-15(3)21(29)25-18-7-5-6-8-19(18)28(31)32/h5-12,15H,1-4H3,(H,25,29).

What are the key properties of 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide?

2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide has a molecular weight of 494.60 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 46788064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).