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

C23H20F3N3O4S2 — CID 4106593

IUPAC2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C23H20F3N3O4S2/c1-2-32-16-9-5-15(6-10-16)29-21(31)20-18(11-12-34-20)28-22(29)35-13-19(30)27-14-3-7-17(8-4-14)33-23(24,25)26/h3-10H,2,11-13H2,1H3,(H,27,30)
InChIKeyGNRDJUYZVJZMFX-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.91
Rot. Bonds8

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

2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 4106593) has the molecular formula C23H20F3N3O4S2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID4106593
Molecular FormulaC23H20F3N3O4S2
Molecular Weight523.56 g/mol
Exact Mass523.08
IUPAC Name2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc3c(c2=O)SCC3)cc1
InChIInChI=1S/C23H20F3N3O4S2/c1-2-32-16-9-5-15(6-10-16)29-21(31)20-18(11-12-34-20)28-22(29)35-13-19(30)27-14-3-7-17(8-4-14)33-23(24,25)26/h3-10H,2,11-13H2,1H3,(H,27,30)
InChIKeyGNRDJUYZVJZMFX-UHFFFAOYSA-N
XLogP4.91
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3442212
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2155323
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4181515
ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2155301
N-(4-ethoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430803
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-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2058788
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2155341
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563155
ethyl 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
CID 3243148
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27563924

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 4106593) is 2-[[3-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc3c(c2=O)SCC3)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is GNRDJUYZVJZMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S2/c1-2-32-16-9-5-15(6-10-16)29-21(31)20-18(11-12-34-20)28-22(29)35-13-19(30)27-14-3-7-17(8-4-14)33-23(24,25)26/h3-10H,2,11-13H2,1H3,(H,27,30).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 523.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 4106593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).