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4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol

C28H23N3OS — CID 91499955

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol
SMILESCc1ccc(Sc2ccc(-c3ccc(O)cc3)cc2)c(Nc2ccnc3nc(C)ccc23)c1
InChIInChI=1S/C28H23N3OS/c1-18-3-14-27(33-23-11-7-21(8-12-23)20-5-9-22(32)10-6-20)26(17-18)31-25-15-16-29-28-24(25)13-4-19(2)30-28/h3-17,32H,1-2H3,(H,29,30,31)
InChIKeyDFAOSBLSIYDYKF-UHFFFAOYSA-N
MW449.58 g/mol
LogP7.51
Rot. Bonds5

About 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol

4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol (PubChem CID 91499955) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol.

Molecular Properties

Compound Name4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol
PubChem CID91499955
Molecular FormulaC28H23N3OS
Molecular Weight449.58 g/mol
Exact Mass449.16
IUPAC Name4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol
SMILESCc1ccc(Sc2ccc(-c3ccc(O)cc3)cc2)c(Nc2ccnc3nc(C)ccc23)c1
InChIInChI=1S/C28H23N3OS/c1-18-3-14-27(33-23-11-7-21(8-12-23)20-5-9-22(32)10-6-20)26(17-18)31-25-15-16-29-28-24(25)13-4-19(2)30-28/h3-17,32H,1-2H3,(H,29,30,31)
InChIKeyDFAOSBLSIYDYKF-UHFFFAOYSA-N
XLogP7.51
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol?
The IUPAC name of 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol (CID 91499955) is 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol.
What is the SMILES notation for 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol?
The canonical SMILES for 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol is Cc1ccc(Sc2ccc(-c3ccc(O)cc3)cc2)c(Nc2ccnc3nc(C)ccc23)c1.
What is the InChIKey of 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol?
The InChIKey is DFAOSBLSIYDYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3OS/c1-18-3-14-27(33-23-11-7-21(8-12-23)20-5-9-22(32)10-6-20)26(17-18)31-25-15-16-29-28-24(25)13-4-19(2)30-28/h3-17,32H,1-2H3,(H,29,30,31).
What are the key properties of 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol?
4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol has a molecular weight of 449.58 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-2-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]sulfanylphenyl]phenol is sourced from PubChem (CID 91499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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