4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione

C27H19NO3S — CID 163427506

IUPAC4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1cccc(Sc2cccc3c2C(=O)c2c(Nc4ccccc4)ccc(O)c2C3=O)c1
InChIInChI=1S/C27H19NO3S/c1-16-7-5-10-18(15-16)32-22-12-6-11-19-23(22)27(31)24-20(28-17-8-3-2-4-9-17)13-14-21(29)25(24)26(19)30/h2-15,28-29H,1H3
InChIKeyANUDYKUNOUMMQT-UHFFFAOYSA-N
MW437.52 g/mol
LogP6.37
Rot. Bonds4

About 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione

4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione (PubChem CID 163427506) has the molecular formula C27H19NO3S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
PubChem CID163427506
Molecular FormulaC27H19NO3S
Molecular Weight437.52 g/mol
Exact Mass437.11
IUPAC Name4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
SMILESCc1cccc(Sc2cccc3c2C(=O)c2c(Nc4ccccc4)ccc(O)c2C3=O)c1
InChIInChI=1S/C27H19NO3S/c1-16-7-5-10-18(15-16)32-22-12-6-11-19-23(22)27(31)24-20(28-17-8-3-2-4-9-17)13-14-21(29)25(24)26(19)30/h2-15,28-29H,1H3
InChIKeyANUDYKUNOUMMQT-UHFFFAOYSA-N
XLogP6.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
1-anilino-4-phenylsulfanylanthracene-9,10-dione
CID 154117825
1-phenylsulfanyl-5-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 22899487
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-6-methylbenzenesulfonic acid
CID 3020523
1-(4-nitroanilino)-5-phenylsulfanylanthracene-9,10-dione
CID 22759166
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-3-methylbenzenesulfonic acid
CID 23623883
1,4-bis(4-butylanilino)anthracene-9,10-dione;1,4-bis(3-methylanilino)anthracene-9,10-dione
CID 159658247
1-anilino-4-hydroxyanthracene-9,10-dione;1,4-bis(4-methylanilino)anthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;1,4-diamino-2,3-diphenoxyanthracene-9,10-dione;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
CID 160507430

Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione?
The IUPAC name of 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione (CID 163427506) is 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione.
What is the SMILES notation for 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione?
The canonical SMILES for 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione is Cc1cccc(Sc2cccc3c2C(=O)c2c(Nc4ccccc4)ccc(O)c2C3=O)c1.
What is the InChIKey of 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione?
The InChIKey is ANUDYKUNOUMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO3S/c1-16-7-5-10-18(15-16)32-22-12-6-11-19-23(22)27(31)24-20(28-17-8-3-2-4-9-17)13-14-21(29)25(24)26(19)30/h2-15,28-29H,1H3.
What are the key properties of 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione?
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione has a molecular weight of 437.52 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione is sourced from PubChem (CID 163427506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).