2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile

C32H25N5O3S — CID 59351655

IUPAC2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCc1cc2c(=O)n(CC(=O)c3nc4ccccc4n3C)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C32H25N5O3S/c1-3-23-16-25-30(39)36(19-28(38)29-34-26-10-6-7-11-27(26)35(29)2)32(40)37(31(25)41-23)18-20-12-14-21(15-13-20)24-9-5-4-8-22(24)17-33/h4-16H,3,18-19H2,1-2H3
InChIKeyRDSGWVHYVNQWCO-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.14
Rot. Bonds7

About 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile

2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 59351655) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID59351655
Molecular FormulaC32H25N5O3S
Molecular Weight559.65 g/mol
Exact Mass559.17
IUPAC Name2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCc1cc2c(=O)n(CC(=O)c3nc4ccccc4n3C)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C32H25N5O3S/c1-3-23-16-25-30(39)36(19-28(38)29-34-26-10-6-7-11-27(26)35(29)2)32(40)37(31(25)41-23)18-20-12-14-21(15-13-20)24-9-5-4-8-22(24)17-33/h4-16H,3,18-19H2,1-2H3
InChIKeyRDSGWVHYVNQWCO-UHFFFAOYSA-N
XLogP5.14
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351828
2-[4-[[3-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351764
2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351461
2-[4-[[6-ethyl-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 59351491
2-[4-[[6-ethyl-3-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
CID 59351708
3-(3,3-dimethyl-2-methylidenebutyl)-6-ethyl-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 136631584
3-[2-[4-[[6-ethyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate;methane
CID 158154942
potassium;6-ethyl-3-[2-(4-fluoro-3-methoxyphenyl)-2-oxoethyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione;hydride
CID 173078790
3-[2-[4-[[6-ethyl-3-[2-(4-methoxy-3-methylphenyl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 59351466
[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
CID 59351822
2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 139652036

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile (CID 59351655) is 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile is CCc1cc2c(=O)n(CC(=O)c3nc4ccccc4n3C)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1.
What is the InChIKey of 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is RDSGWVHYVNQWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O3S/c1-3-23-16-25-30(39)36(19-28(38)29-34-26-10-6-7-11-27(26)35(29)2)32(40)37(31(25)41-23)18-20-12-14-21(15-13-20)24-9-5-4-8-22(24)17-33/h4-16H,3,18-19H2,1-2H3.
What are the key properties of 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 559.65 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 59351655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).