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

C23H20F3N3O3S2 — CID 4174673

IUPAC2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H20F3N3O3S2/c1-14-11-18-20(34-14)21(31)29(12-15-5-3-2-4-6-15)22(28-18)33-13-19(30)27-16-7-9-17(10-8-16)32-23(24,25)26/h2-10,14H,11-13H2,1H3,(H,27,30)
InChIKeyPHKRXBRQPGRGSN-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.96
Rot. Bonds7

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

2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 4174673) has the molecular formula C23H20F3N3O3S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID4174673
Molecular FormulaC23H20F3N3O3S2
Molecular Weight507.56 g/mol
Exact Mass507.09
IUPAC Name2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCC1Cc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n(Cc3ccccc3)c(=O)c2S1
InChIInChI=1S/C23H20F3N3O3S2/c1-14-11-18-20(34-14)21(31)29(12-15-5-3-2-4-6-15)22(28-18)33-13-19(30)27-16-7-9-17(10-8-16)32-23(24,25)26/h2-10,14H,11-13H2,1H3,(H,27,30)
InChIKeyPHKRXBRQPGRGSN-UHFFFAOYSA-N
XLogP4.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide with MolForge

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CID 2155260
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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-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 4174673) is 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)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-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CC1Cc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)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-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is PHKRXBRQPGRGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3S2/c1-14-11-18-20(34-14)21(31)29(12-15-5-3-2-4-6-15)22(28-18)33-13-19(30)27-16-7-9-17(10-8-16)32-23(24,25)26/h2-10,14H,11-13H2,1H3,(H,27,30).
What are the key properties of 2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(3-benzyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 507.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 4174673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).