5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile

C28H26N2O2S — CID 139470813

IUPAC5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
SMILESCc1cn(-c2ccc(C3CC(C)O[C@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)s3)c12
InChIInChI=1S/C28H26N2O2S/c1-17-16-30(22-9-7-20(8-10-22)21-13-18(2)32-19(3)14-21)28(31)25-6-4-5-24(27(17)25)26-12-11-23(15-29)33-26/h4-12,16,18-19,21H,13-14H2,1-3H3/t18-,19?,21?/m1/s1
InChIKeyJDEKCDQZQLIEBK-LWEYNCJUSA-N
MW454.60 g/mol
LogP6.57
Rot. Bonds3

About 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile

5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile (PubChem CID 139470813) has the molecular formula C28H26N2O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
PubChem CID139470813
Molecular FormulaC28H26N2O2S
Molecular Weight454.60 g/mol
Exact Mass454.17
IUPAC Name5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
SMILESCc1cn(-c2ccc(C3CC(C)O[C@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)s3)c12
InChIInChI=1S/C28H26N2O2S/c1-17-16-30(22-9-7-20(8-10-22)21-13-18(2)32-19(3)14-21)28(31)25-6-4-5-24(27(17)25)26-12-11-23(15-29)33-26/h4-12,16,18-19,21H,13-14H2,1-3H3/t18-,19?,21?/m1/s1
InChIKeyJDEKCDQZQLIEBK-LWEYNCJUSA-N
XLogP6.57
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile (CID 139470813) is 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile is Cc1cn(-c2ccc(C3CC(C)O[C@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)s3)c12.
What is the InChIKey of 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
The InChIKey is JDEKCDQZQLIEBK-LWEYNCJUSA-N. The full InChI is InChI=1S/C28H26N2O2S/c1-17-16-30(22-9-7-20(8-10-22)21-13-18(2)32-19(3)14-21)28(31)25-6-4-5-24(27(17)25)26-12-11-23(15-29)33-26/h4-12,16,18-19,21H,13-14H2,1-3H3/t18-,19?,21?/m1/s1.
What are the key properties of 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile has a molecular weight of 454.60 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2R)-2,6-dimethyloxan-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 139470813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).