N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C24H23ClN4O2S2 — CID 60549540

About N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 60549540) has the molecular formula C24H23ClN4O2S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 60549540
• Molecular Formula: C24H23ClN4O2S2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.10
• IUPAC Name: N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: Cc1sc2nc(SCC(=O)NC(C)c3ccccc3Cl)n(Cc3ccccn3)c(=O)c2c1C
• InChI: InChI=1S/C24H23ClN4O2S2/c1-14-16(3)33-22-21(14)23(31)29(12-17-8-6-7-11-26-17)24(28-22)32-13-20(30)27-15(2)18-9-4-5-10-19(18)25/h4-11,15H,12-13H2,1-3H3,(H,27,30)
• InChIKey: NQFNAWQLHFLLQO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 60549540) is N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is Cc1sc2nc(SCC(=O)NC(C)c3ccccc3Cl)n(Cc3ccccn3)c(=O)c2c1C.

What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is NQFNAWQLHFLLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S2/c1-14-16(3)33-22-21(14)23(31)29(12-17-8-6-7-11-26-17)24(28-22)32-13-20(30)27-15(2)18-9-4-5-10-19(18)25/h4-11,15H,12-13H2,1-3H3,(H,27,30).

What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?

N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 499.06 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)ethyl]-2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 60549540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).