2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one

C18H20N2OS — CID 170413062

IUPAC2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one
SMILESCc1cc(S(C)(C)C)ccc1-c1cc(=O)c2cnccc2[nH]1
InChIInChI=1S/C18H20N2OS/c1-12-9-13(22(2,3)4)5-6-14(12)17-10-18(21)15-11-19-8-7-16(15)20-17/h5-11H,1-4H3,(H,20,21)
InChIKeyNJSAUJBZICZTJJ-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.95
Rot. Bonds2

About 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one

2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one (PubChem CID 170413062) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one
PubChem CID170413062
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one
SMILESCc1cc(S(C)(C)C)ccc1-c1cc(=O)c2cnccc2[nH]1
InChIInChI=1S/C18H20N2OS/c1-12-9-13(22(2,3)4)5-6-14(12)17-10-18(21)15-11-19-8-7-16(15)20-17/h5-11H,1-4H3,(H,20,21)
InChIKeyNJSAUJBZICZTJJ-UHFFFAOYSA-N
XLogP3.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butyl-5-chloro-2-methylphenyl)-1H-1,6-naphthyridin-4-one
CID 169256145
2-[5-chloro-2-methyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1H-1,6-naphthyridin-4-one
CID 169257028
2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
CID 169249533
2,7-bis(2-methylphenyl)-1,6-dihydropyrido[2,3-g]quinoline-4,9-dione
CID 139781798
2-(4-tert-butyl-2-methylphenyl)-8-methyl-1H-quinolin-4-one
CID 169256334
4-methyl-N-(5H-pyrido[4,3-b]indol-8-yl)benzenesulfonamide
CID 52946231
4-hydroxy-1H-1,6-naphthyridin-2-one
CID 54720992
5-methyl-2-(2-methylphenyl)-1H-1,8-naphthyridin-4-one
CID 70230377
8,9-dimethyl-5H-pyrido[4,3-b]indole
CID 91330855
2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one
CID 169256966
4-methyl-2-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridine
CID 144764987
2-(6-tert-butyl-2,5-dimethyl-3-pyridinyl)-1H-1,6-naphthyridin-6-ium-4-one
CID 170528673

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one (CID 170413062) is 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one is Cc1cc(S(C)(C)C)ccc1-c1cc(=O)c2cnccc2[nH]1.
What is the InChIKey of 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one?
The InChIKey is NJSAUJBZICZTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-12-9-13(22(2,3)4)5-6-14(12)17-10-18(21)15-11-19-8-7-16(15)20-17/h5-11H,1-4H3,(H,20,21).
What are the key properties of 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one?
2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one has a molecular weight of 312.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(trimethyl-λ4-sulfanyl)phenyl]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 170413062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).