2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

C15H12F3N3O2S2 — CID 136683862

IUPAC2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CSC2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O2S2/c16-15(17,18)8-1-3-9(4-2-8)19-12(22)7-25-14-20-11-6-24-5-10(11)13(23)21-14/h1-4H,5-7H2,(H,19,22)(H,20,21,23)
InChIKeyVWRFFVIAPYNNGK-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 136683862) has the molecular formula C15H12F3N3O2S2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID136683862
Molecular FormulaC15H12F3N3O2S2
Molecular Weight387.41 g/mol
Exact Mass387.03
IUPAC Name2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)[nH]1)CSC2)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3N3O2S2/c16-15(17,18)8-1-3-9(4-2-8)19-12(22)7-25-14-20-11-6-24-5-10(11)13(23)21-14/h1-4H,5-7H2,(H,19,22)(H,20,21,23)
InChIKeyVWRFFVIAPYNNGK-UHFFFAOYSA-N
XLogP3.27
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136683850
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136683854
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 136683997
N-(4-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773906
2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136684319
2-[[6-(4-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135858547
N-(4-ethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135546859
N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680928
2-[(3-oxo-2H-1,2,4-triazin-5-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 38997438
3-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136684025
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136684229
3-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 172994488

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 136683862) is 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CSC2)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VWRFFVIAPYNNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S2/c16-15(17,18)8-1-3-9(4-2-8)19-12(22)7-25-14-20-11-6-24-5-10(11)13(23)21-14/h1-4H,5-7H2,(H,19,22)(H,20,21,23).
What are the key properties of 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 387.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 136683862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).