N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C22H23N3O4S2 — CID 41089926

About N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 41089926) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• PubChem CID: 41089926
• Molecular Formula: C22H23N3O4S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.11
• IUPAC Name: N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)cc1OC
• InChI: InChI=1S/C22H23N3O4S2/c1-28-18-9-8-14(11-19(18)29-2)23-20(26)13-31-21-16-6-3-7-17(16)25(22(27)24-21)12-15-5-4-10-30-15/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,23,26)
• InChIKey: BZXPGXLXANBUMS-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 41089926) is N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCC3)cc1OC.

What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

The InChIKey is BZXPGXLXANBUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-28-18-9-8-14(11-19(18)29-2)23-20(26)13-31-21-16-6-3-7-17(16)25(22(27)24-21)12-15-5-4-10-30-15/h4-5,8-11H,3,6-7,12-13H2,1-2H3,(H,23,26).

What are the key properties of N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?

N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41089926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).