4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile

C23H16N2O3S — CID 1229645

IUPAC4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(C)=O)nc3c2-c2ccccc2C3=O)cc1
InChIInChI=1S/C23H16N2O3S/c1-13(26)12-29-23-18(11-24)19(14-7-9-15(28-2)10-8-14)20-16-5-3-4-6-17(16)22(27)21(20)25-23/h3-10H,12H2,1-2H3
InChIKeyWJLRDTQTZXQPQC-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.52
Rot. Bonds5

About 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile

4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile (PubChem CID 1229645) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile
PubChem CID1229645
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(SCC(C)=O)nc3c2-c2ccccc2C3=O)cc1
InChIInChI=1S/C23H16N2O3S/c1-13(26)12-29-23-18(11-24)19(14-7-9-15(28-2)10-8-14)20-16-5-3-4-6-17(16)22(27)21(20)25-23/h3-10H,12H2,1-2H3
InChIKeyWJLRDTQTZXQPQC-UHFFFAOYSA-N
XLogP4.52
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile (CID 1229645) is 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCC(C)=O)nc3c2-c2ccccc2C3=O)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile?
The InChIKey is WJLRDTQTZXQPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c1-13(26)12-29-23-18(11-24)19(14-7-9-15(28-2)10-8-14)20-16-5-3-4-6-17(16)22(27)21(20)25-23/h3-10H,12H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile?
4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile has a molecular weight of 400.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile is sourced from PubChem (CID 1229645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).