9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide

C24H25NO4S — CID 3965714

IUPAC9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3c(c1)S(=O)(=O)c1ccccc1C3=O)C2
InChIInChI=1S/C24H25NO4S/c1-23(2)15-10-11-24(23,3)20(13-15)25-22(27)14-8-9-17-19(12-14)30(28,29)18-7-5-4-6-16(18)21(17)26/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,25,27)
InChIKeyQBHRQFKYQRNZKT-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.01
Rot. Bonds2

About 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide

9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide (PubChem CID 3965714) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide.

Molecular Properties

Compound Name9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide
PubChem CID3965714
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3c(c1)S(=O)(=O)c1ccccc1C3=O)C2
InChIInChI=1S/C24H25NO4S/c1-23(2)15-10-11-24(23,3)20(13-15)25-22(27)14-8-9-17-19(12-14)30(28,29)18-7-5-4-6-16(18)21(17)26/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,25,27)
InChIKeyQBHRQFKYQRNZKT-UHFFFAOYSA-N
XLogP4.01
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1H-indole-6-carboxamide
CID 98785961
4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493
4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107951700
N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 120555324
N-[2-(aminomethyl)cyclopentyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 119601979
4-(dimethylsulfamoyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55335277
2,2-diphenyl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 4635743
5-bromo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiophene-3-carboxamide
CID 55026651
4-(difluoromethylsulfonyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55335313

Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide?
The IUPAC name of 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide (CID 3965714) is 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide.
What is the SMILES notation for 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide?
The canonical SMILES for 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide is CC1(C)C2CCC1(C)C(NC(=O)c1ccc3c(c1)S(=O)(=O)c1ccccc1C3=O)C2.
What is the InChIKey of 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide?
The InChIKey is QBHRQFKYQRNZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-23(2)15-10-11-24(23,3)20(13-15)25-22(27)14-8-9-17-19(12-14)30(28,29)18-7-5-4-6-16(18)21(17)26/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,25,27).
What are the key properties of 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide?
9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide is sourced from PubChem (CID 3965714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).