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

C20H15ClN4O3S — CID 1221225

IUPAC2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C20H15ClN4O3S/c21-11-4-3-5-12(8-11)25-19(27)15(17(26)24-20(25)28)10-23-18-14(9-22)13-6-1-2-7-16(13)29-18/h3-5,8,10,27H,1-2,6-7H2,(H,24,26,28)
InChIKeyJMJLDQYLTKLNBJ-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.45
Rot. Bonds3

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

2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 1221225) has the molecular formula C20H15ClN4O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID1221225
Molecular FormulaC20H15ClN4O3S
Molecular Weight426.89 g/mol
Exact Mass426.06
IUPAC Name2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N=Cc2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)sc2c1CCCC2
InChIInChI=1S/C20H15ClN4O3S/c21-11-4-3-5-12(8-11)25-19(27)15(17(26)24-20(25)28)10-23-18-14(9-22)13-6-1-2-7-16(13)29-18/h3-5,8,10,27H,1-2,6-7H2,(H,24,26,28)
InChIKeyJMJLDQYLTKLNBJ-UHFFFAOYSA-N
XLogP3.45
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.45
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-(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
2-[(6-hydroxy-1-naphthalen-1-yl-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3691511
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1104403
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
2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135635189
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
2-[(6-hydroxy-4-oxo-1-propyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 4830234
1-(3-chlorophenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1379781
1-(3-chlorophenyl)-6-hydroxy-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 3119701
1-(3-chlorophenyl)-6-hydroxy-5-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 135635214
2-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135709403

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 1221225) is 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N=Cc2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)sc2c1CCCC2.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is JMJLDQYLTKLNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S/c21-11-4-3-5-12(8-11)25-19(27)15(17(26)24-20(25)28)10-23-18-14(9-22)13-6-1-2-7-16(13)29-18/h3-5,8,10,27H,1-2,6-7H2,(H,24,26,28).
What are the key properties of 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 426.89 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 1221225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).