2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane

C25H22N4O3S — CID 170773622

IUPAC2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane
SMILESCC.COc1ccc(C#N)c(-c2cc3[nH]c(=O)n(/C=C/N=C/c4ccccc4)c(=O)c3s2)c1
InChIInChI=1S/C23H16N4O3S.C2H6/c1-30-17-8-7-16(13-24)18(11-17)20-12-19-21(31-20)22(28)27(23(29)26-19)10-9-25-14-15-5-3-2-4-6-15;1-2/h2-12,14H,1H3,(H,26,29);1-2H3/b10-9+,25-14+;
InChIKeyWTYGPRQIUGTLFI-LBLFGNNMSA-N
MW458.54 g/mol
LogP4.87
Rot. Bonds5

About 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane

2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane (PubChem CID 170773622) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane.

Molecular Properties

Compound Name2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane
PubChem CID170773622
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane
SMILESCC.COc1ccc(C#N)c(-c2cc3[nH]c(=O)n(/C=C/N=C/c4ccccc4)c(=O)c3s2)c1
InChIInChI=1S/C23H16N4O3S.C2H6/c1-30-17-8-7-16(13-24)18(11-17)20-12-19-21(31-20)22(28)27(23(29)26-19)10-9-25-14-15-5-3-2-4-6-15;1-2/h2-12,14H,1H3,(H,26,29);1-2H3/b10-9+,25-14+;
InChIKeyWTYGPRQIUGTLFI-LBLFGNNMSA-N
XLogP4.87
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethyl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)-4-methoxybenzonitrile
CID 170773738
2-[2,4-dioxo-3-(2-oxoazepan-4-yl)-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
CID 177217881
6-[(3Z)-2-chloro-5-methoxyhexa-1,3,5-trien-3-yl]-3-[(E)-2-(pyridin-3-ylmethylideneamino)ethenyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione;ethane
CID 170772259
methyl 5-(2-cyano-5-methoxyphenyl)-3-(phenoxycarbonylamino)thiophene-2-carboxylate
CID 170772964
3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773505
6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772922
6-methoxy-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile
CID 13101635
1-(2,5-dimethoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875212
6-(N-(ethylideneamino)anilino)-4-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 123205206
4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile
CID 170773511
2-[[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]methyl]benzonitrile
CID 4036497
6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772449

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane?
The IUPAC name of 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane (CID 170773622) is 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane.
What is the SMILES notation for 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane?
The canonical SMILES for 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane is CC.COc1ccc(C#N)c(-c2cc3[nH]c(=O)n(/C=C/N=C/c4ccccc4)c(=O)c3s2)c1.
What is the InChIKey of 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane?
The InChIKey is WTYGPRQIUGTLFI-LBLFGNNMSA-N. The full InChI is InChI=1S/C23H16N4O3S.C2H6/c1-30-17-8-7-16(13-24)18(11-17)20-12-19-21(31-20)22(28)27(23(29)26-19)10-9-25-14-15-5-3-2-4-6-15;1-2/h2-12,14H,1H3,(H,26,29);1-2H3/b10-9+,25-14+;.
What are the key properties of 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane?
2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane has a molecular weight of 458.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-(benzylideneamino)ethenyl]-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile;ethane is sourced from PubChem (CID 170773622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).