5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H13F3N4O2S2 — CID 46648123

IUPAC5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nc(C(F)(F)F)nc2ccccc12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C21H13F3N4O2S2/c1-10(32-18-11-5-2-3-6-13(11)25-20(28-18)21(22,23)24)16-26-17(29)15-12(9-31-19(15)27-16)14-7-4-8-30-14/h2-10H,1H3,(H,26,27,29)
InChIKeyWVIDLWHBAKEZNQ-UHFFFAOYSA-N
MW474.49 g/mol
LogP6.06
Rot. Bonds4

About 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46648123) has the molecular formula C21H13F3N4O2S2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46648123
Molecular FormulaC21H13F3N4O2S2
Molecular Weight474.49 g/mol
Exact Mass474.04
IUPAC Name5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(Sc1nc(C(F)(F)F)nc2ccccc12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1
InChIInChI=1S/C21H13F3N4O2S2/c1-10(32-18-11-5-2-3-6-13(11)25-20(28-18)21(22,23)24)16-26-17(29)15-12(9-31-19(15)27-16)14-7-4-8-30-14/h2-10H,1H3,(H,26,27,29)
InChIKeyWVIDLWHBAKEZNQ-UHFFFAOYSA-N
XLogP6.06
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46648123) is 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one is CC(Sc1nc(C(F)(F)F)nc2ccccc12)c1nc2scc(-c3ccco3)c2c(=O)[nH]1.
What is the InChIKey of 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WVIDLWHBAKEZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2S2/c1-10(32-18-11-5-2-3-6-13(11)25-20(28-18)21(22,23)24)16-26-17(29)15-12(9-31-19(15)27-16)14-7-4-8-30-14/h2-10H,1H3,(H,26,27,29).
What are the key properties of 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 474.49 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46648123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).