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

C18H13F3N4O2S3 — CID 18563148

IUPAC2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1nccs1
InChIInChI=1S/C18H13F3N4O2S3/c19-18(20,21)10-2-1-3-11(8-10)25-15(27)14-12(4-6-28-14)23-17(25)30-9-13(26)24-16-22-5-7-29-16/h1-3,5,7-8H,4,6,9H2,(H,22,24,26)
InChIKeyWNXQCLCDZMJGTM-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.09
Rot. Bonds5

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

2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 18563148) has the molecular formula C18H13F3N4O2S3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[[4-oxo-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID18563148
Molecular FormulaC18H13F3N4O2S3
Molecular Weight470.52 g/mol
Exact Mass470.02
IUPAC Name2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1nccs1
InChIInChI=1S/C18H13F3N4O2S3/c19-18(20,21)10-2-1-3-11(8-10)25-15(27)14-12(4-6-28-14)23-17(25)30-9-13(26)24-16-22-5-7-29-16/h1-3,5,7-8H,4,6,9H2,(H,22,24,26)
InChIKeyWNXQCLCDZMJGTM-UHFFFAOYSA-N
XLogP4.09
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-oxo-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 18563148) is 2-[[4-oxo-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-c1cccc(C(F)(F)F)c1)SCC2)Nc1nccs1.
What is the InChIKey of 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is WNXQCLCDZMJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2S3/c19-18(20,21)10-2-1-3-11(8-10)25-15(27)14-12(4-6-28-14)23-17(25)30-9-13(26)24-16-22-5-7-29-16/h1-3,5,7-8H,4,6,9H2,(H,22,24,26).
What are the key properties of 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?
2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 470.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-oxo-3-[3-(trifluoromethyl)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 18563148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).