2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide

C24H22N4O5S2 — CID 3138503

About 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide

2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 3138503) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 3138503
• Molecular Formula: C24H22N4O5S2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.10
• IUPAC Name: 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
• SMILES: COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3sc(C)c(C)c3c2=O)cc1
• InChI: InChI=1S/C24H22N4O5S2/c1-13-11-17(28(31)32)7-10-19(13)25-20(29)12-34-24-26-22-21(14(2)15(3)35-22)23(30)27(24)16-5-8-18(33-4)9-6-16/h5-11H,12H2,1-4H3,(H,25,29)
• InChIKey: FOBKALLCELSNTK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 116.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?

The IUPAC name of 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide (CID 3138503) is 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)nc3sc(C)c(C)c3c2=O)cc1.

What is the InChIKey of 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?

The InChIKey is FOBKALLCELSNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-13-11-17(28(31)32)7-10-19(13)25-20(29)12-34-24-26-22-21(14(2)15(3)35-22)23(30)27(24)16-5-8-18(33-4)9-6-16/h5-11H,12H2,1-4H3,(H,25,29).

What are the key properties of 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide?

2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 510.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 3138503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).