5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one

C27H26ClNO2S — CID 139470806

IUPAC5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one
SMILESCc1cn(-c2ccc(C3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(Cl)s3)c12
InChIInChI=1S/C27H26ClNO2S/c1-16-15-29(21-9-7-19(8-10-21)20-13-17(2)31-18(3)14-20)27(30)23-6-4-5-22(26(16)23)24-11-12-25(28)32-24/h4-12,15,17-18,20H,13-14H2,1-3H3/t17-,18+,20?
InChIKeyZBAYOHABIXPYJF-UFRUDQCGSA-N
MW464.03 g/mol
LogP7.35
Rot. Bonds3

About 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one

5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one (PubChem CID 139470806) has the molecular formula C27H26ClNO2S and a molecular weight of 464.03 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one
PubChem CID139470806
Molecular FormulaC27H26ClNO2S
Molecular Weight464.03 g/mol
Exact Mass463.14
IUPAC Name5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one
SMILESCc1cn(-c2ccc(C3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(Cl)s3)c12
InChIInChI=1S/C27H26ClNO2S/c1-16-15-29(21-9-7-19(8-10-21)20-13-17(2)31-18(3)14-20)27(30)23-6-4-5-22(26(16)23)24-11-12-25(28)32-24/h4-12,15,17-18,20H,13-14H2,1-3H3/t17-,18+,20?
InChIKeyZBAYOHABIXPYJF-UFRUDQCGSA-N
XLogP7.35
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one (CID 139470806) is 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one is Cc1cn(-c2ccc(C3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(Cl)s3)c12.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one?
The InChIKey is ZBAYOHABIXPYJF-UFRUDQCGSA-N. The full InChI is InChI=1S/C27H26ClNO2S/c1-16-15-29(21-9-7-19(8-10-21)20-13-17(2)31-18(3)14-20)27(30)23-6-4-5-22(26(16)23)24-11-12-25(28)32-24/h4-12,15,17-18,20H,13-14H2,1-3H3/t17-,18+,20?.
What are the key properties of 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one?
5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one has a molecular weight of 464.03 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-2-[4-[(2S,6R)-2,6-dimethyloxan-4-yl]phenyl]-4-methylisoquinolin-1-one is sourced from PubChem (CID 139470806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).