4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide

C19H19N3O2S — CID 166348988

IUPAC4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
SMILESCCSc1ccc(C(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H19N3O2S/c1-3-25-14-10-8-13(9-11-14)18(23)20-12-17-15-6-4-5-7-16(15)19(24)22(2)21-17/h4-11H,3,12H2,1-2H3,(H,20,23)
InChIKeyCOKLFLJJFUCRCY-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.98
Rot. Bonds5

About 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide

4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide (PubChem CID 166348988) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
PubChem CID166348988
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
SMILESCCSc1ccc(C(=O)NCc2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C19H19N3O2S/c1-3-25-14-10-8-13(9-11-14)18(23)20-12-17-15-6-4-5-7-16(15)19(24)22(2)21-17/h4-11H,3,12H2,1-2H3,(H,20,23)
InChIKeyCOKLFLJJFUCRCY-UHFFFAOYSA-N
XLogP2.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489941
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]naphthalene-2-carboxamide
CID 90489965
3,5-dimethyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489923
tert-butyl N-[(3-methyl-4-oxophthalazin-1-yl)methyl]carbamate
CID 71779480
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90489856
5-bromo-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]furan-2-carboxamide
CID 90490004
2,3-dimethoxy-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide
CID 90489934
N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90490028
5-cyclopropyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 71779472
4-ethyl-2-methylphthalazin-1-one
CID 58923354
3-(2-methoxyphenyl)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-pyrazole-5-carboxamide
CID 90490047
5-methyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 90489886

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide?
The IUPAC name of 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide (CID 166348988) is 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide?
The canonical SMILES for 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide is CCSc1ccc(C(=O)NCc2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide?
The InChIKey is COKLFLJJFUCRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-25-14-10-8-13(9-11-14)18(23)20-12-17-15-6-4-5-7-16(15)19(24)22(2)21-17/h4-11H,3,12H2,1-2H3,(H,20,23).
What are the key properties of 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide?
4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide has a molecular weight of 353.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 166348988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).