N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

C22H17ClFN3O3S2 — CID 46921743

About N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide

N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 46921743) has the molecular formula C22H17ClFN3O3S2 and a molecular weight of 489.98 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 46921743
• Molecular Formula: C22H17ClFN3O3S2
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.04
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
• SMILES: COc1ccccc1Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O
• InChI: InChI=1S/C22H17ClFN3O3S2/c1-30-18-5-3-2-4-13(18)11-27-21(29)20-17(8-9-31-20)26-22(27)32-12-19(28)25-16-7-6-14(23)10-15(16)24/h2-10H,11-12H2,1H3,(H,25,28)
• InChIKey: OGXCXGHKRLAAQP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide (CID 46921743) is N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is COc1ccccc1Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2ccsc2c1=O.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is OGXCXGHKRLAAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O3S2/c1-30-18-5-3-2-4-13(18)11-27-21(29)20-17(8-9-31-20)26-22(27)32-12-19(28)25-16-7-6-14(23)10-15(16)24/h2-10H,11-12H2,1H3,(H,25,28).

What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide?

N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 489.98 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46921743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).