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

C22H18F3N3O3S2 — CID 18563224

IUPAC2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C22H18F3N3O3S2/c1-31-14-6-4-5-13(11-14)28-20(30)19-17(9-10-32-19)27-21(28)33-12-18(29)26-16-8-3-2-7-15(16)22(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,26,29)
InChIKeySZJUSHGWODKKKZ-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.64
Rot. Bonds6

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

2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 18563224) has the molecular formula C22H18F3N3O3S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID18563224
Molecular FormulaC22H18F3N3O3S2
Molecular Weight493.53 g/mol
Exact Mass493.07
IUPAC Name2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c(c2=O)SCC3)c1
InChIInChI=1S/C22H18F3N3O3S2/c1-31-14-6-4-5-13(11-14)28-20(30)19-17(9-10-32-19)27-21(28)33-12-18(29)26-16-8-3-2-7-15(16)22(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,26,29)
InChIKeySZJUSHGWODKKKZ-UHFFFAOYSA-N
XLogP4.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4181515
N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563209
N-(3-chlorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563210
N-cyclopentyl-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6624261
N-(3-chloro-4-methylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563214
2-ethylsulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507146
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563191
3-(3-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207870
N-(2,4-dimethoxyphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3239306
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 71719894
ethyl 2-[[2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 18563147
3-(3-methoxyphenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7507145

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 18563224) is 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1cccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c(c2=O)SCC3)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SZJUSHGWODKKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S2/c1-31-14-6-4-5-13(11-14)28-20(30)19-17(9-10-32-19)27-21(28)33-12-18(29)26-16-8-3-2-7-15(16)22(23,24)25/h2-8,11H,9-10,12H2,1H3,(H,26,29).
What are the key properties of 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 493.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18563224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).