2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile

C23H19N3O3S — CID 15988041

IUPAC2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3C#N)c2=O)c1
InChIInChI=1S/C23H19N3O3S/c1-14-15(2)30-22-20(14)21(27)26(18-9-6-10-19(11-18)29-3)23(28)25(22)13-17-8-5-4-7-16(17)12-24/h4-11H,13H2,1-3H3
InChIKeyLFHVLCKOBQSHBI-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.76
Rot. Bonds4

About 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile

2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile (PubChem CID 15988041) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile
PubChem CID15988041
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3C#N)c2=O)c1
InChIInChI=1S/C23H19N3O3S/c1-14-15(2)30-22-20(14)21(27)26(18-9-6-10-19(11-18)29-3)23(28)25(22)13-17-8-5-4-7-16(17)12-24/h4-11H,13H2,1-3H3
InChIKeyLFHVLCKOBQSHBI-UHFFFAOYSA-N
XLogP3.76
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile (CID 15988041) is 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile is COc1cccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3ccccc3C#N)c2=O)c1.
What is the InChIKey of 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
The InChIKey is LFHVLCKOBQSHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14-15(2)30-22-20(14)21(27)26(18-9-6-10-19(11-18)29-3)23(28)25(22)13-17-8-5-4-7-16(17)12-24/h4-11H,13H2,1-3H3.
What are the key properties of 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile?
2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methoxyphenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 15988041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).