(3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate

C26H21NO2S — CID 154511479

IUPAC(3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate
SMILESCc1csc(OC(=O)C2c3ccccc3N(c3ccccc3)c3ccccc32)c1C
InChIInChI=1S/C26H21NO2S/c1-17-16-30-26(18(17)2)29-25(28)24-20-12-6-8-14-22(20)27(19-10-4-3-5-11-19)23-15-9-7-13-21(23)24/h3-16,24H,1-2H3
InChIKeyKQIVTVZYWPCAMK-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.89
Rot. Bonds3

About (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate

(3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate (PubChem CID 154511479) has the molecular formula C26H21NO2S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate
PubChem CID154511479
Molecular FormulaC26H21NO2S
Molecular Weight411.53 g/mol
Exact Mass411.13
IUPAC Name(3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate
SMILESCc1csc(OC(=O)C2c3ccccc3N(c3ccccc3)c3ccccc32)c1C
InChIInChI=1S/C26H21NO2S/c1-17-16-30-26(18(17)2)29-25(28)24-20-12-6-8-14-22(20)27(19-10-4-3-5-11-19)23-15-9-7-13-21(23)24/h3-16,24H,1-2H3
InChIKeyKQIVTVZYWPCAMK-UHFFFAOYSA-N
XLogP6.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate?
The IUPAC name of (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate (CID 154511479) is (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate.
What is the SMILES notation for (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate?
The canonical SMILES for (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate is Cc1csc(OC(=O)C2c3ccccc3N(c3ccccc3)c3ccccc32)c1C.
What is the InChIKey of (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate?
The InChIKey is KQIVTVZYWPCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2S/c1-17-16-30-26(18(17)2)29-25(28)24-20-12-6-8-14-22(20)27(19-10-4-3-5-11-19)23-15-9-7-13-21(23)24/h3-16,24H,1-2H3.
What are the key properties of (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate?
(3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylthiophen-2-yl) 10-phenyl-9H-acridine-9-carboxylate is sourced from PubChem (CID 154511479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).