2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione

C31H23FN4OS2 — CID 87354288

IUPAC2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
SMILESCOc1cc(F)cc2nccc(Sc3ccc(Nc4nnc(C5=CC=C(C)CC5=S)c5ccccc45)cc3)c12
InChIInChI=1S/C31H23FN4OS2/c1-18-7-12-24(27(38)15-18)30-22-5-3-4-6-23(22)31(36-35-30)34-20-8-10-21(11-9-20)39-28-13-14-33-25-16-19(32)17-26(37-2)29(25)28/h3-14,16-17H,15H2,1-2H3,(H,34,36)
InChIKeyISYXPWPMPMYFTE-UHFFFAOYSA-N
MW550.68 g/mol
LogP8.32
Rot. Bonds6

About 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione

2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione (PubChem CID 87354288) has the molecular formula C31H23FN4OS2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
PubChem CID87354288
Molecular FormulaC31H23FN4OS2
Molecular Weight550.68 g/mol
Exact Mass550.13
IUPAC Name2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
SMILESCOc1cc(F)cc2nccc(Sc3ccc(Nc4nnc(C5=CC=C(C)CC5=S)c5ccccc45)cc3)c12
InChIInChI=1S/C31H23FN4OS2/c1-18-7-12-24(27(38)15-18)30-22-5-3-4-6-23(22)31(36-35-30)34-20-8-10-21(11-9-20)39-28-13-14-33-25-16-19(32)17-26(37-2)29(25)28/h3-14,16-17H,15H2,1-2H3,(H,34,36)
InChIKeyISYXPWPMPMYFTE-UHFFFAOYSA-N
XLogP8.32
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[6,7-difluoro-4-[4-(1,5-naphthyridin-4-yloxy)anilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione
CID 90113748
4-(6-methoxy-2-pyridinyl)-N-(4-quinolin-4-ylsulfanylphenyl)phthalazin-1-amine
CID 90114157
4-[4-[(4-phenylphthalazin-1-yl)amino]phenyl]sulfanylquinoline-7-carbonitrile
CID 67317431
N-[4-(5,7-difluoroquinolin-4-yl)oxyphenyl]-4-phenylphthalazin-1-amine
CID 67316188
4-(4-chlorophenyl)-N-[4-[(6-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
CID 90113778
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-(2,2,2-trifluoroethoxy)phthalazin-1-amine
CID 90113863
N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]-4-piperidin-1-ylphthalazin-1-amine
CID 90113834
4-(4,4-difluoropiperidin-1-yl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
CID 90113795
N-[4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thieno[3,2-b]pyridin-7-yl]sulfanylphenyl]-4-phenylphthalazin-1-amine
CID 25094824
4-(5-fluoro-2-methoxyphenyl)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]phthalazin-1-amine
CID 90114333
4-(2-cyclohexylethoxy)-N-[4-[(7-methoxy-1,5-naphthyridin-4-yl)sulfanyl]phenyl]phthalazin-1-amine
CID 160683656
1-N-(7-methoxy-1,5-naphthyridin-4-yl)-4-N-(4-phenylphthalazin-1-yl)benzene-1,4-diamine
CID 59427298

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione (CID 87354288) is 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione is COc1cc(F)cc2nccc(Sc3ccc(Nc4nnc(C5=CC=C(C)CC5=S)c5ccccc45)cc3)c12.
What is the InChIKey of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
The InChIKey is ISYXPWPMPMYFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4OS2/c1-18-7-12-24(27(38)15-18)30-22-5-3-4-6-23(22)31(36-35-30)34-20-8-10-21(11-9-20)39-28-13-14-33-25-16-19(32)17-26(37-2)29(25)28/h3-14,16-17H,15H2,1-2H3,(H,34,36).
What are the key properties of 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione?
2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione has a molecular weight of 550.68 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-fluoro-5-methoxyquinolin-4-yl)sulfanylanilino]phthalazin-1-yl]-5-methylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87354288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).