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

C23H19ClF3N3O2S2 — CID 5045497

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

2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 5045497) has the molecular formula C23H19ClF3N3O2S2 and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 5045497
• Molecular Formula: C23H19ClF3N3O2S2
• Molecular Weight: 526.01 g/mol
• Exact Mass: 525.06
• IUPAC Name: 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
• SMILES: CC1Cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(Cc3ccccc3)c(=O)c2S1
• InChI: InChI=1S/C23H19ClF3N3O2S2/c1-13-9-18-20(34-13)21(32)30(11-14-5-3-2-4-6-14)22(29-18)33-12-19(31)28-17-10-15(23(25,26)27)7-8-16(17)24/h2-8,10,13H,9,11-12H2,1H3,(H,28,31)
• InChIKey: ONWZBUZXVPPKML-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.01
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide (CID 5045497) is 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is CC1Cc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n(Cc3ccccc3)c(=O)c2S1.

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

The InChIKey is ONWZBUZXVPPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O2S2/c1-13-9-18-20(34-13)21(32)30(11-14-5-3-2-4-6-14)22(29-18)33-12-19(31)28-17-10-15(23(25,26)27)7-8-16(17)24/h2-8,10,13H,9,11-12H2,1H3,(H,28,31).

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

2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 526.01 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).