4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile

C22H17F3N4O4S — CID 171902813

IUPAC4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc(C)c4OCC(F)(F)F)C(=O)C3S2)c1
InChIInChI=1S/C22H17F3N4O4S/c1-11-8-27-9-16(18(11)33-10-22(23,24)25)29-20(30)19-15(28-21(29)31)6-17(34-19)14-5-13(32-2)4-3-12(14)7-26/h3-6,8-9,15,19H,10H2,1-2H3,(H,28,31)
InChIKeyVKCUJWGSKKEGSM-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.79
Rot. Bonds5

About 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile

4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 171902813) has the molecular formula C22H17F3N4O4S and a molecular weight of 490.46 g/mol. Its IUPAC name is 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID171902813
Molecular FormulaC22H17F3N4O4S
Molecular Weight490.46 g/mol
Exact Mass490.09
IUPAC Name4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc(C)c4OCC(F)(F)F)C(=O)C3S2)c1
InChIInChI=1S/C22H17F3N4O4S/c1-11-8-27-9-16(18(11)33-10-22(23,24)25)29-20(30)19-15(28-21(29)31)6-17(34-19)14-5-13(32-2)4-3-12(14)7-26/h3-6,8-9,15,19H,10H2,1-2H3,(H,28,31)
InChIKeyVKCUJWGSKKEGSM-UHFFFAOYSA-N
XLogP3.79
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 171902813) is 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc(C)c4OCC(F)(F)F)C(=O)C3S2)c1.
What is the InChIKey of 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is VKCUJWGSKKEGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4S/c1-11-8-27-9-16(18(11)33-10-22(23,24)25)29-20(30)19-15(28-21(29)31)6-17(34-19)14-5-13(32-2)4-3-12(14)7-26/h3-6,8-9,15,19H,10H2,1-2H3,(H,28,31).
What are the key properties of 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 490.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-[5-methyl-4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 171902813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).