2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

C33H32N4O3S2 — CID 4841909

About 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 4841909) has the molecular formula C33H32N4O3S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
• PubChem CID: 4841909
• Molecular Formula: C33H32N4O3S2
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.19
• IUPAC Name: 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2cc(C)ccc2C)cc1
• InChI: InChI=1S/C33H32N4O3S2/c1-19-11-14-24(15-12-19)17-34-30(39)25-8-6-7-9-26(25)35-28(38)18-41-33-36-31-29(22(4)23(5)42-31)32(40)37(33)27-16-20(2)10-13-21(27)3/h6-16H,17-18H2,1-5H3,(H,34,39)(H,35,38)
• InChIKey: XGAILLJGSWEXAD-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

The IUPAC name of 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (CID 4841909) is 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

What is the SMILES notation for 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

The canonical SMILES for 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2cc(C)ccc2C)cc1.

What is the InChIKey of 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

The InChIKey is XGAILLJGSWEXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3S2/c1-19-11-14-24(15-12-19)17-34-30(39)25-8-6-7-9-26(25)35-28(38)18-41-33-36-31-29(22(4)23(5)42-31)32(40)37(33)27-16-20(2)10-13-21(27)3/h6-16H,17-18H2,1-5H3,(H,34,39)(H,35,38).

What are the key properties of 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 596.78 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-(2,5-dimethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 4841909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).