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

C22H18F3N3O3S2 — CID 27563924

IUPAC2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O3S2/c23-22(24,25)31-16-8-6-15(7-9-16)26-18(29)13-33-21-27-17-10-11-32-19(17)20(30)28(21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,26,29)
InChIKeyMHSSAIBDYSAWBK-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.57
Rot. Bonds7

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

2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 27563924) has the molecular formula C22H18F3N3O3S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID27563924
Molecular FormulaC22H18F3N3O3S2
Molecular Weight493.53 g/mol
Exact Mass493.07
IUPAC Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H18F3N3O3S2/c23-22(24,25)31-16-8-6-15(7-9-16)26-18(29)13-33-21-27-17-10-11-32-19(17)20(30)28(21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,26,29)
InChIKeyMHSSAIBDYSAWBK-UHFFFAOYSA-N
XLogP4.57
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 20902198
N-(4-acetamidophenyl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27396681
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20902214
2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4295170
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 20902206
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 4106593
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20902233
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 20902279
3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207795
N-(4-methoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430801
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2127832
N-(3,4-dichlorophenyl)-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18561619

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 27563924) is 2-[(3-benzyl-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-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MHSSAIBDYSAWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S2/c23-22(24,25)31-16-8-6-15(7-9-16)26-18(29)13-33-21-27-17-10-11-32-19(17)20(30)28(21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,26,29).
What are the key properties of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 493.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 27563924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).