(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine

C24H24N2O2S — CID 122647714

IUPAC(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
SMILESCC#Cc1ccc2c(c1)-c1cc([C@]3(C)CS(=O)(=O)[C@]4(C[C@H]4C)C(N)=N3)ccc1C2
InChIInChI=1S/C24H24N2O2S/c1-4-5-16-6-7-17-11-18-8-9-19(12-21(18)20(17)10-16)23(3)14-29(27,28)24(13-15(24)2)22(25)26-23/h6-10,12,15H,11,13-14H2,1-3H3,(H2,25,26)/t15-,23+,24+/m1/s1
InChIKeyASRSCODUWIXHCZ-BDJFWFNGSA-N
MW404.54 g/mol
LogP3.41
Rot. Bonds1

About (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine

(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine (PubChem CID 122647714) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine.

Molecular Properties

Compound Name(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
PubChem CID122647714
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine
SMILESCC#Cc1ccc2c(c1)-c1cc([C@]3(C)CS(=O)(=O)[C@]4(C[C@H]4C)C(N)=N3)ccc1C2
InChIInChI=1S/C24H24N2O2S/c1-4-5-16-6-7-17-11-18-8-9-19(12-21(18)20(17)10-16)23(3)14-29(27,28)24(13-15(24)2)22(25)26-23/h6-10,12,15H,11,13-14H2,1-3H3,(H2,25,26)/t15-,23+,24+/m1/s1
InChIKeyASRSCODUWIXHCZ-BDJFWFNGSA-N
XLogP3.41
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
The IUPAC name of (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine (CID 122647714) is (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine.
What is the SMILES notation for (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
The canonical SMILES for (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine is CC#Cc1ccc2c(c1)-c1cc([C@]3(C)CS(=O)(=O)[C@]4(C[C@H]4C)C(N)=N3)ccc1C2.
What is the InChIKey of (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
The InChIKey is ASRSCODUWIXHCZ-BDJFWFNGSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-4-5-16-6-7-17-11-18-8-9-19(12-21(18)20(17)10-16)23(3)14-29(27,28)24(13-15(24)2)22(25)26-23/h6-10,12,15H,11,13-14H2,1-3H3,(H2,25,26)/t15-,23+,24+/m1/s1.
What are the key properties of (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine?
(2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine has a molecular weight of 404.54 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-2,6-dimethyl-4,4-dioxo-6-(6-prop-1-ynyl-9H-fluoren-3-yl)-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine is sourced from PubChem (CID 122647714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).