2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C24H18N4O3S — CID 3691511

IUPAC2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2c(O)n(-c3cccc4ccccc34)c(=O)[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C24H18N4O3S/c25-12-17-16-9-3-4-11-20(16)32-22(17)26-13-18-21(29)27-24(31)28(23(18)30)19-10-5-7-14-6-1-2-8-15(14)19/h1-2,5-8,10,13,30H,3-4,9,11H2,(H,27,29,31)
InChIKeyMRTMAYSLCOKZLS-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.95
Rot. Bonds3

About 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 3691511) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID3691511
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2c(O)n(-c3cccc4ccccc34)c(=O)[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C24H18N4O3S/c25-12-17-16-9-3-4-11-20(16)32-22(17)26-13-18-21(29)27-24(31)28(23(18)30)19-10-5-7-14-6-1-2-8-15(14)19/h1-2,5-8,10,13,30H,3-4,9,11H2,(H,27,29,31)
InChIKeyMRTMAYSLCOKZLS-UHFFFAOYSA-N
XLogP3.95
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1221225
2-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3129636
2-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3116292
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
2-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135709403
2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135635189
2-[(6-hydroxy-4-oxo-1-propyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4830234
3-[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]-N,N-diethylbenzenesulfonamide
CID 4588676
6-hydroxy-1-naphthalen-1-yl-5-(propyliminomethyl)pyrimidine-2,4-dione
CID 137073220
methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3874597
2-(1-benzothiophen-2-ylmethylideneamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 757878
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1104403

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 3691511) is 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2c(O)n(-c3cccc4ccccc34)c(=O)[nH]c2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is MRTMAYSLCOKZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c25-12-17-16-9-3-4-11-20(16)32-22(17)26-13-18-21(29)27-24(31)28(23(18)30)19-10-5-7-14-6-1-2-8-15(14)19/h1-2,5-8,10,13,30H,3-4,9,11H2,(H,27,29,31).
What are the key properties of 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 442.50 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 3691511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).