2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C18H13F3N4O3S3 — CID 18563168

IUPAC2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)Nc1nccs1
InChIInChI=1S/C18H13F3N4O3S3/c19-18(20,21)28-11-3-1-10(2-4-11)25-15(27)14-12(5-7-29-14)23-17(25)31-9-13(26)24-16-22-6-8-30-16/h1-4,6,8H,5,7,9H2,(H,22,24,26)
InChIKeyBGDNWZWEHHFNER-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.97
Rot. Bonds6

About 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 18563168) has the molecular formula C18H13F3N4O3S3 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID18563168
Molecular FormulaC18H13F3N4O3S3
Molecular Weight486.52 g/mol
Exact Mass486.01
IUPAC Name2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)Nc1nccs1
InChIInChI=1S/C18H13F3N4O3S3/c19-18(20,21)28-11-3-1-10(2-4-11)25-15(27)14-12(5-7-29-14)23-17(25)31-9-13(26)24-16-22-6-8-30-16/h1-4,6,8H,5,7,9H2,(H,22,24,26)
InChIKeyBGDNWZWEHHFNER-UHFFFAOYSA-N
XLogP3.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 18563168) is 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)Nc1nccs1.
What is the InChIKey of 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is BGDNWZWEHHFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S3/c19-18(20,21)28-11-3-1-10(2-4-11)25-15(27)14-12(5-7-29-14)23-17(25)31-9-13(26)24-16-22-6-8-30-16/h1-4,6,8H,5,7,9H2,(H,22,24,26).
What are the key properties of 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 486.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18563168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).