2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline

C18H17N2O3S- — CID 118319367

IUPAC2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline
SMILESCc1ccc(CNS(=O)[O-])cc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H18N2O3S/c1-12-7-8-13(10-19-24(22)23)9-16(12)17-11-20(2)18(21)15-6-4-3-5-14(15)17/h3-9,11,19H,10H2,1-2H3,(H,22,23)/p-1
InChIKeyCCHFNXNVKBJFMD-UHFFFAOYSA-M
MW341.41 g/mol
LogP2.40
Rot. Bonds4

About 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline

2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline (PubChem CID 118319367) has the molecular formula C18H17N2O3S- and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline
PubChem CID118319367
Molecular FormulaC18H17N2O3S-
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline
SMILESCc1ccc(CNS(=O)[O-])cc1-c1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C18H18N2O3S/c1-12-7-8-13(10-19-24(22)23)9-16(12)17-11-20(2)18(21)15-6-4-3-5-14(15)17/h3-9,11,19H,10H2,1-2H3,(H,22,23)/p-1
InChIKeyCCHFNXNVKBJFMD-UHFFFAOYSA-M
XLogP2.40
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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CID 45487772

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline?
The IUPAC name of 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline (CID 118319367) is 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline.
What is the SMILES notation for 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline?
The canonical SMILES for 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline is Cc1ccc(CNS(=O)[O-])cc1-c1cn(C)c(=O)c2ccccc12.
What is the InChIKey of 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline?
The InChIKey is CCHFNXNVKBJFMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O3S/c1-12-7-8-13(10-19-24(22)23)9-16(12)17-11-20(2)18(21)15-6-4-3-5-14(15)17/h3-9,11,19H,10H2,1-2H3,(H,22,23)/p-1.
What are the key properties of 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline?
2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline has a molecular weight of 341.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-5-[(sulfinatoamino)methyl]phenyl]-1-oxoisoquinoline is sourced from PubChem (CID 118319367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).