5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine

C22H18N2O2S2 — CID 71186149

IUPAC5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3cnncc23)cc1
InChIInChI=1S/C22H18N2O2S2/c1-25-15-3-7-17(8-4-15)27-21-11-12-22(20-14-24-23-13-19(20)21)28-18-9-5-16(26-2)6-10-18/h3-14H,1-2H3
InChIKeyZYQYFTMEOCNASE-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.95
Rot. Bonds6

About 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine

5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine (PubChem CID 71186149) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine.

Molecular Properties

Compound Name5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine
PubChem CID71186149
Molecular FormulaC22H18N2O2S2
Molecular Weight406.53 g/mol
Exact Mass406.08
IUPAC Name5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine
SMILESCOc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3cnncc23)cc1
InChIInChI=1S/C22H18N2O2S2/c1-25-15-3-7-17(8-4-15)27-21-11-12-22(20-14-24-23-13-19(20)21)28-18-9-5-16(26-2)6-10-18/h3-14H,1-2H3
InChIKeyZYQYFTMEOCNASE-UHFFFAOYSA-N
XLogP5.95
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,8-bis[(4-methoxyphenyl)sulfanyl]-N-methylquinoxalin-2-amine
CID 71186469
(4-methoxyphenyl)sulfanyl-tri(propan-2-yl)silane
CID 86176309
1-methoxy-4-(2-methylphenyl)sulfanylbenzene
CID 58715666
1-methoxy-4-(2-methylsulfanylphenyl)sulfanylbenzene
CID 132916371
[5-methoxy-2-(4-methoxyphenyl)sulfanylphenyl]-dimethylsulfanium
CID 166590302
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952
4-bromo-1-(4-methoxyphenyl)sulfanyl-2-methylbenzene
CID 91877415
4-(4-methoxyphenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 60926562
3-iodo-4-(4-methoxyphenyl)sulfanylaniline
CID 66093804
1,3-dimethoxy-5-(4-methoxyphenyl)sulfanylbenzene
CID 176734451
2-(4-hydroxyphenyl)sulfanyl-5-methoxyphenol
CID 91879746
4-ethyl-2-methoxy-1-(4-methoxyphenyl)sulfanylbenzene
CID 91879142

Frequently Asked Questions

What is the IUPAC name of 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine?
The IUPAC name of 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine (CID 71186149) is 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine.
What is the SMILES notation for 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine?
The canonical SMILES for 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine is COc1ccc(Sc2ccc(Sc3ccc(OC)cc3)c3cnncc23)cc1.
What is the InChIKey of 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine?
The InChIKey is ZYQYFTMEOCNASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-25-15-3-7-17(8-4-15)27-21-11-12-22(20-14-24-23-13-19(20)21)28-18-9-5-16(26-2)6-10-18/h3-14H,1-2H3.
What are the key properties of 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine?
5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine has a molecular weight of 406.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[(4-methoxyphenyl)sulfanyl]phthalazine is sourced from PubChem (CID 71186149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).