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

C21H15F4N3O2S2 — CID 18563137

IUPACN-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1cccc(F)c1
InChIInChI=1S/C21H15F4N3O2S2/c22-13-4-2-5-14(10-13)26-17(29)11-32-20-27-16-7-8-31-18(16)19(30)28(20)15-6-1-3-12(9-15)21(23,24)25/h1-6,9-10H,7-8,11H2,(H,26,29)
InChIKeySNJSPPWVMYDQGH-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.77
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18563137) has the molecular formula C21H15F4N3O2S2 and a molecular weight of 481.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18563137
Molecular FormulaC21H15F4N3O2S2
Molecular Weight481.50 g/mol
Exact Mass481.05
IUPAC NameN-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1cccc(F)c1
InChIInChI=1S/C21H15F4N3O2S2/c22-13-4-2-5-14(10-13)26-17(29)11-32-20-27-16-7-8-31-18(16)19(30)28(20)15-6-1-3-12(9-15)21(23,24)25/h1-6,9-10H,7-8,11H2,(H,26,29)
InChIKeySNJSPPWVMYDQGH-UHFFFAOYSA-N
XLogP4.77
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 18563151
ethyl 2-[[2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 18563147
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
N-(3-chlorophenyl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2052834
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-(3,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155384
2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18563224
N-(3-chlorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155240
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
N-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058808
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052875

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18563137) is N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is SNJSPPWVMYDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O2S2/c22-13-4-2-5-14(10-13)26-17(29)11-32-20-27-16-7-8-31-18(16)19(30)28(20)15-6-1-3-12(9-15)21(23,24)25/h1-6,9-10H,7-8,11H2,(H,26,29).
What are the key properties of N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 481.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18563137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).