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

C28H27N3O4S — CID 59351461

IUPAC2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCc1cc2c(=O)n(CC3(O)CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C28H27N3O4S/c1-2-22-15-24-25(32)31(18-28(34)11-13-35-14-12-28)27(33)30(26(24)36-22)17-19-7-9-20(10-8-19)23-6-4-3-5-21(23)16-29/h3-10,15,34H,2,11-14,17-18H2,1H3
InChIKeyHMAPUXTXBYUPHE-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.92
Rot. Bonds6

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

2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile (PubChem CID 59351461) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
PubChem CID59351461
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
SMILESCCc1cc2c(=O)n(CC3(O)CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChIInChI=1S/C28H27N3O4S/c1-2-22-15-24-25(32)31(18-28(34)11-13-35-14-12-28)27(33)30(26(24)36-22)17-19-7-9-20(10-8-19)23-6-4-3-5-21(23)16-29/h3-10,15,34H,2,11-14,17-18H2,1H3
InChIKeyHMAPUXTXBYUPHE-UHFFFAOYSA-N
XLogP3.92
TPSA97.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
CID 59351822
ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate
CID 139652036
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
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
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
2-[4-[(2-ethyl-5,7-dioxo-[1,3]thiazolo[5,4-d][1,3]oxazin-4-yl)methyl]phenyl]benzonitrile
CID 59351582
2-[4-[[6-butyl-3-(hydroxymethyl)-2-oxo-1-pyridinyl]methyl]phenyl]benzonitrile
CID 19012411
2-[4-[(6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl)methyl]-2-fluorophenyl]benzonitrile
CID 59351797
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile (CID 59351461) is 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile is CCc1cc2c(=O)n(CC3(O)CCOCC3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1.
What is the InChIKey of 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
The InChIKey is HMAPUXTXBYUPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-2-22-15-24-25(32)31(18-28(34)11-13-35-14-12-28)27(33)30(26(24)36-22)17-19-7-9-20(10-8-19)23-6-4-3-5-21(23)16-29/h3-10,15,34H,2,11-14,17-18H2,1H3.
What are the key properties of 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile?
2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile has a molecular weight of 501.61 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 59351461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).