4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one

C23H23Cl2N3O3S — CID 138563613

IUPAC4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3sccc13)CC2)C1CNC1
InChIInChI=1S/C23H23Cl2N3O3S/c1-11-21-13(4-6-32-21)16(22(29)27-11)10-28-5-3-14-17(24)7-15(19(25)18(14)23(28)30)20(31-2)12-8-26-9-12/h4,6-7,12,20,26H,3,5,8-10H2,1-2H3,(H,27,29)
InChIKeyLQMJWIQMXRQGEQ-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.31
Rot. Bonds5

About 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one

4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one (PubChem CID 138563613) has the molecular formula C23H23Cl2N3O3S and a molecular weight of 492.43 g/mol. Its IUPAC name is 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one.

Molecular Properties

Compound Name4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one
PubChem CID138563613
Molecular FormulaC23H23Cl2N3O3S
Molecular Weight492.43 g/mol
Exact Mass491.08
IUPAC Name4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3sccc13)CC2)C1CNC1
InChIInChI=1S/C23H23Cl2N3O3S/c1-11-21-13(4-6-32-21)16(22(29)27-11)10-28-5-3-14-17(24)7-15(19(25)18(14)23(28)30)20(31-2)12-8-26-9-12/h4,6-7,12,20,26H,3,5,8-10H2,1-2H3,(H,27,29)
InChIKeyLQMJWIQMXRQGEQ-UHFFFAOYSA-N
XLogP4.31
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one?
The IUPAC name of 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one (CID 138563613) is 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one.
What is the SMILES notation for 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one?
The canonical SMILES for 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3sccc13)CC2)C1CNC1.
What is the InChIKey of 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one?
The InChIKey is LQMJWIQMXRQGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S/c1-11-21-13(4-6-32-21)16(22(29)27-11)10-28-5-3-14-17(24)7-15(19(25)18(14)23(28)30)20(31-2)12-8-26-9-12/h4,6-7,12,20,26H,3,5,8-10H2,1-2H3,(H,27,29).
What are the key properties of 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one?
4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one has a molecular weight of 492.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[azetidin-3-yl(methoxy)methyl]-5,8-dichloro-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-7-methyl-6H-thieno[2,3-c]pyridin-5-one is sourced from PubChem (CID 138563613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).