6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C24H23N3O3S — CID 4046208

IUPAC6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCOc1ccc(C2CC(=O)NC(SCC(=O)N3CCc4ccccc4C3)=C2C#N)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-19-8-6-17(7-9-19)20-12-22(28)26-24(21(20)13-25)31-15-23(29)27-11-10-16-4-2-3-5-18(16)14-27/h2-9,20H,10-12,14-15H2,1H3,(H,26,28)
InChIKeyPCRISJUJESPTTR-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.35
Rot. Bonds5

About 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 4046208) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID4046208
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCOc1ccc(C2CC(=O)NC(SCC(=O)N3CCc4ccccc4C3)=C2C#N)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-19-8-6-17(7-9-19)20-12-22(28)26-24(21(20)13-25)31-15-23(29)27-11-10-16-4-2-3-5-18(16)14-27/h2-9,20H,10-12,14-15H2,1H3,(H,26,28)
InChIKeyPCRISJUJESPTTR-UHFFFAOYSA-N
XLogP3.35
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 4046208) is 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is COc1ccc(C2CC(=O)NC(SCC(=O)N3CCc4ccccc4C3)=C2C#N)cc1.
What is the InChIKey of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is PCRISJUJESPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-30-19-8-6-17(7-9-19)20-12-22(28)26-24(21(20)13-25)31-15-23(29)27-11-10-16-4-2-3-5-18(16)14-27/h2-9,20H,10-12,14-15H2,1H3,(H,26,28).
What are the key properties of 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 433.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 4046208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).