10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one

C24H20N2O4S — CID 124536223

IUPAC10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one
SMILESCc1nn(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2c1[C@H]1[C@H](C2)C1(C)C
InChIInChI=1S/C24H20N2O4S/c1-12-20-17(11-16-21(20)24(16,2)3)26(25-12)23(28)13-8-9-15-19(10-13)31(29,30)18-7-5-4-6-14(18)22(15)27/h4-10,16,21H,11H2,1-3H3/t16-,21+/m0/s1
InChIKeyFQAZSDGOMZMZSF-HRAATJIYSA-N
MW432.50 g/mol
LogP3.55
Rot. Bonds1

About 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one

10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one (PubChem CID 124536223) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one.

Molecular Properties

Compound Name10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one
PubChem CID124536223
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one
SMILESCc1nn(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2c1[C@H]1[C@H](C2)C1(C)C
InChIInChI=1S/C24H20N2O4S/c1-12-20-17(11-16-21(20)24(16,2)3)26(25-12)23(28)13-8-9-15-19(10-13)31(29,30)18-7-5-4-6-14(18)22(15)27/h4-10,16,21H,11H2,1-3H3/t16-,21+/m0/s1
InChIKeyFQAZSDGOMZMZSF-HRAATJIYSA-N
XLogP3.55
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one?
The IUPAC name of 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one (CID 124536223) is 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one.
What is the SMILES notation for 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one?
The canonical SMILES for 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one is Cc1nn(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2c1[C@H]1[C@H](C2)C1(C)C.
What is the InChIKey of 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one?
The InChIKey is FQAZSDGOMZMZSF-HRAATJIYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-12-20-17(11-16-21(20)24(16,2)3)26(25-12)23(28)13-8-9-15-19(10-13)31(29,30)18-7-5-4-6-14(18)22(15)27/h4-10,16,21H,11H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one?
10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one has a molecular weight of 432.50 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-3-[(2S,4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-7-carbonyl]thioxanthen-9-one is sourced from PubChem (CID 124536223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).