4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol

C23H21N3OS — CID 24897977

IUPAC4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol
SMILESCc1ccc(Sc2ccc(O)cc2)c(Nc2cc(C)nc3nc(C)ccc23)c1
InChIInChI=1S/C23H21N3OS/c1-14-4-11-22(28-18-8-6-17(27)7-9-18)21(12-14)26-20-13-16(3)25-23-19(20)10-5-15(2)24-23/h4-13,27H,1-3H3,(H,24,25,26)
InChIKeySBHXLAAVPNXMRI-UHFFFAOYSA-N
MW387.51 g/mol
LogP6.16
Rot. Bonds4

About 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol

4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol (PubChem CID 24897977) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol
PubChem CID24897977
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol
SMILESCc1ccc(Sc2ccc(O)cc2)c(Nc2cc(C)nc3nc(C)ccc23)c1
InChIInChI=1S/C23H21N3OS/c1-14-4-11-22(28-18-8-6-17(27)7-9-18)21(12-14)26-20-13-16(3)25-23-19(20)10-5-15(2)24-23/h4-13,27H,1-3H3,(H,24,25,26)
InChIKeySBHXLAAVPNXMRI-UHFFFAOYSA-N
XLogP6.16
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
The IUPAC name of 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol (CID 24897977) is 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol.
What is the SMILES notation for 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
The canonical SMILES for 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol is Cc1ccc(Sc2ccc(O)cc2)c(Nc2cc(C)nc3nc(C)ccc23)c1.
What is the InChIKey of 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
The InChIKey is SBHXLAAVPNXMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-14-4-11-22(28-18-8-6-17(27)7-9-18)21(12-14)26-20-13-16(3)25-23-19(20)10-5-15(2)24-23/h4-13,27H,1-3H3,(H,24,25,26).
What are the key properties of 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol?
4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol has a molecular weight of 387.51 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,7-dimethyl-1,8-naphthyridin-4-yl)amino]-4-methylphenyl]sulfanylphenol is sourced from PubChem (CID 24897977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).