N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

C31H29N3O3S — CID 10007007

IUPACN-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCSc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-34(20-21-10-16-24(38-2)17-11-21)18-19-37-23-14-12-22(13-15-23)32-31(36)27-8-5-7-26-29(27)33-28-9-4-3-6-25(28)30(26)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyLIHUGDILVPBPNK-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.17
Rot. Bonds9

About N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10007007) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
PubChem CID10007007
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC NameN-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
SMILESCSc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
InChIInChI=1S/C31H29N3O3S/c1-34(20-21-10-16-24(38-2)17-11-21)18-19-37-23-14-12-22(13-15-23)32-31(36)27-8-5-7-26-29(27)33-28-9-4-3-6-25(28)30(26)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyLIHUGDILVPBPNK-UHFFFAOYSA-N
XLogP6.17
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide (CID 10007007) is N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is CSc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1.
What is the InChIKey of N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is LIHUGDILVPBPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-34(20-21-10-16-24(38-2)17-11-21)18-19-37-23-14-12-22(13-15-23)32-31(36)27-8-5-7-26-29(27)33-28-9-4-3-6-25(28)30(26)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10007007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).