[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate

C19H14N2O4S — CID 168587376

IUPAC[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1cccs1
InChIInChI=1S/C19H14N2O4S/c1-11-8-13(14(10-20)18(22)21-11)12-5-6-15(16(9-12)24-2)25-19(23)17-4-3-7-26-17/h3-9H,1-2H3,(H,21,22)
InChIKeyGDZSRZBOKFRKHG-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.51
Rot. Bonds4

About [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate (PubChem CID 168587376) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate
PubChem CID168587376
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1cccs1
InChIInChI=1S/C19H14N2O4S/c1-11-8-13(14(10-20)18(22)21-11)12-5-6-15(16(9-12)24-2)25-19(23)17-4-3-7-26-17/h3-9H,1-2H3,(H,21,22)
InChIKeyGDZSRZBOKFRKHG-UHFFFAOYSA-N
XLogP3.51
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
CID 168586606
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 168586584
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
propan-2-yl 2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetate
CID 168586158
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
CID 168586600
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
methyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methylbenzoate
CID 168586089
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate (CID 168587376) is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate?
The InChIKey is GDZSRZBOKFRKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-11-8-13(14(10-20)18(22)21-11)12-5-6-15(16(9-12)24-2)25-19(23)17-4-3-7-26-17/h3-9H,1-2H3,(H,21,22).
What are the key properties of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate?
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 168587376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).