6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one

C26H22N2O3S — CID 70039894

IUPAC6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one
SMILESCc1cccc(CC#Cc2cc3c(cn2)C=NC(Cc2ccc(S(C)(=O)=O)cc2)C3=O)c1
InChIInChI=1S/C26H22N2O3S/c1-18-5-3-6-19(13-18)7-4-8-22-15-24-21(16-27-22)17-28-25(26(24)29)14-20-9-11-23(12-10-20)32(2,30)31/h3,5-6,9-13,15-17,25H,7,14H2,1-2H3
InChIKeyXKGZFMBBSHKBKC-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.61
Rot. Bonds4

About 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one

6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one (PubChem CID 70039894) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one.

Molecular Properties

Compound Name6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one
PubChem CID70039894
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one
SMILESCc1cccc(CC#Cc2cc3c(cn2)C=NC(Cc2ccc(S(C)(=O)=O)cc2)C3=O)c1
InChIInChI=1S/C26H22N2O3S/c1-18-5-3-6-19(13-18)7-4-8-22-15-24-21(16-27-22)17-28-25(26(24)29)14-20-9-11-23(12-10-20)32(2,30)31/h3,5-6,9-13,15-17,25H,7,14H2,1-2H3
InChIKeyXKGZFMBBSHKBKC-UHFFFAOYSA-N
XLogP3.61
TPSA76.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(Methylsulfonyl)phenyl)-2-(3-pyridinyl)-2-cyclopenten-1-one
CID 9796843
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CID 10120032
3-(4-(Methylsulfonyl)phenyl)-5-(trifluoromethyl)(2-pyridyl) phenyl ketone
CID 11211879
3-bromo-2,6-dimethyl-5-[6-(4-methylsulfonylphenyl)-3-pyridinyl]-1H-pyridin-4-one
CID 57808492
1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone
CID 9925991
5-{2-[(4-Tert-butylphenyl)sulfonyl]ethyl}-2-methyl-1-(2-oxo-2-phenylethyl)pyridinium bromide
CID 2827167
2-Methyl-1-(2-oxo-2-phenylethyl)-5-[2-(phenylthio)ethyl]pyridinium bromide
CID 2894365
1-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-2-(pyridin-3-ylamino)ethanone
CID 10067604
3-(4-Methanesulfonyl-phenyl)-2-(4-methyl-pyridin-3-yl)-cyclopent-2-enone
CID 10592313
1-[4-[3-[Methyl(2-pyridin-2-ylethyl)amino]piperidin-1-yl]sulfonylphenyl]ethanone
CID 24793988
1-(4-Methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 57398851
(3E)-2-benzyl-3-(pyridin-2-ylmethylidene)-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 16422852

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
The IUPAC name of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one (CID 70039894) is 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one.
What is the SMILES notation for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
The canonical SMILES for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one is Cc1cccc(CC#Cc2cc3c(cn2)C=NC(Cc2ccc(S(C)(=O)=O)cc2)C3=O)c1.
What is the InChIKey of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
The InChIKey is XKGZFMBBSHKBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-18-5-3-6-19(13-18)7-4-8-22-15-24-21(16-27-22)17-28-25(26(24)29)14-20-9-11-23(12-10-20)32(2,30)31/h3,5-6,9-13,15-17,25H,7,14H2,1-2H3.
What are the key properties of 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one?
6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one has a molecular weight of 442.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]-3H-2,7-naphthyridin-4-one is sourced from PubChem (CID 70039894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).