N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H19ClF3N3O3S2 — CID 3402031

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3402031) has the molecular formula C23H19ClF3N3O3S2 and a molecular weight of 542.00 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 3402031
• Molecular Formula: C23H19ClF3N3O3S2
• Molecular Weight: 542.00 g/mol
• Exact Mass: 541.05
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3c(c2=O)SCC3)cc1
• InChI: InChI=1S/C23H19ClF3N3O3S2/c1-2-33-15-6-4-14(5-7-15)30-21(32)20-17(9-10-34-20)29-22(30)35-12-19(31)28-18-11-13(23(25,26)27)3-8-16(18)24/h3-8,11H,2,9-10,12H2,1H3,(H,28,31)
• InChIKey: ALQAZCMLSSRIFU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3402031) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc3c(c2=O)SCC3)cc1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is ALQAZCMLSSRIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S2/c1-2-33-15-6-4-14(5-7-15)30-21(32)20-17(9-10-34-20)29-22(30)35-12-19(31)28-18-11-13(23(25,26)27)3-8-16(18)24/h3-8,11H,2,9-10,12H2,1H3,(H,28,31).

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 542.00 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3402031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).