4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide

C26H18N6O4S2 — CID 90681501

IUPAC4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide
SMILESCC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C26H18N6O4S2/c1-15(33)24-30-32(17-9-11-18(12-10-17)38(27,35)36)26-29-23-22(25(34)31(24)26)19(16-6-3-2-4-7-16)14-20(28-23)21-8-5-13-37-21/h2-14H,1H3,(H2,27,35,36)
InChIKeyKCERDJVEAQJEHU-UHFFFAOYSA-N
MW542.60 g/mol
LogP3.67
Rot. Bonds5

About 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide

4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide (PubChem CID 90681501) has the molecular formula C26H18N6O4S2 and a molecular weight of 542.60 g/mol. Its IUPAC name is 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide
PubChem CID90681501
Molecular FormulaC26H18N6O4S2
Molecular Weight542.60 g/mol
Exact Mass542.08
IUPAC Name4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide
SMILESCC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12
InChIInChI=1S/C26H18N6O4S2/c1-15(33)24-30-32(17-9-11-18(12-10-17)38(27,35)36)26-29-23-22(25(34)31(24)26)19(16-6-3-2-4-7-16)14-20(28-23)21-8-5-13-37-21/h2-14H,1H3,(H2,27,35,36)
InChIKeyKCERDJVEAQJEHU-UHFFFAOYSA-N
XLogP3.67
TPSA142.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide?
The IUPAC name of 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide (CID 90681501) is 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide is CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccccc4)c3c(=O)n12.
What is the InChIKey of 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide?
The InChIKey is KCERDJVEAQJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O4S2/c1-15(33)24-30-32(17-9-11-18(12-10-17)38(27,35)36)26-29-23-22(25(34)31(24)26)19(16-6-3-2-4-7-16)14-20(28-23)21-8-5-13-37-21/h2-14H,1H3,(H2,27,35,36).
What are the key properties of 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide?
4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide has a molecular weight of 542.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-acetyl-8-oxo-10-phenyl-12-thiophen-2-yl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-4-yl)benzenesulfonamide is sourced from PubChem (CID 90681501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).