1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile

C25H21N3O2S — CID 56521223

IUPAC1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile
SMILESCSc1cccc(-n2c(C)cc(C(=O)Cn3cc(C#N)c(=O)c4ccccc43)c2C)c1
InChIInChI=1S/C25H21N3O2S/c1-16-11-22(17(2)28(16)19-7-6-8-20(12-19)31-3)24(29)15-27-14-18(13-26)25(30)21-9-4-5-10-23(21)27/h4-12,14H,15H2,1-3H3
InChIKeySPEWYBKZLQFITM-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.89
Rot. Bonds5

About 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile

1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile (PubChem CID 56521223) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile
PubChem CID56521223
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile
SMILESCSc1cccc(-n2c(C)cc(C(=O)Cn3cc(C#N)c(=O)c4ccccc43)c2C)c1
InChIInChI=1S/C25H21N3O2S/c1-16-11-22(17(2)28(16)19-7-6-8-20(12-19)31-3)24(29)15-27-14-18(13-26)25(30)21-9-4-5-10-23(21)27/h4-12,14H,15H2,1-3H3
InChIKeySPEWYBKZLQFITM-UHFFFAOYSA-N
XLogP4.89
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 40689310
4-[[[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 37214416
2-(3-chloroindol-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 62804114
1-[2-(3,4-difluorophenyl)ethyl]-4-oxoquinoline-3-carbonitrile
CID 99838930
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 25332957
1-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55356794
ethyl 5-[[2-(3-cyano-4-oxoquinolin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 51135504
2-(3-chloroindol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 63566698
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
2-(3-cyanoindol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 951761
2-(3-cyanoindol-1-yl)-N-propylacetamide
CID 46858778
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile (CID 56521223) is 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile is CSc1cccc(-n2c(C)cc(C(=O)Cn3cc(C#N)c(=O)c4ccccc43)c2C)c1.
What is the InChIKey of 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile?
The InChIKey is SPEWYBKZLQFITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-16-11-22(17(2)28(16)19-7-6-8-20(12-19)31-3)24(29)15-27-14-18(13-26)25(30)21-9-4-5-10-23(21)27/h4-12,14H,15H2,1-3H3.
What are the key properties of 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile?
1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile has a molecular weight of 427.53 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-2-oxoethyl]-4-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 56521223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).