(3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

C24H24N2O3S2 — CID 122647946

IUPAC(3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)C5(CCOCC5)C(N)=N4)cc3c2c1
InChIInChI=1S/C24H24N2O3S2/c1-3-4-16-5-7-20-18(13-16)19-14-17(6-8-21(19)30-20)23(2)15-31(27,28)24(22(25)26-23)9-11-29-12-10-24/h5-8,13-14H,9-12,15H2,1-2H3,(H2,25,26)/t23-/m0/s1
InChIKeyZKNPQJRQYNURTL-QHCPKHFHSA-N
MW452.60 g/mol
LogP3.98
Rot. Bonds1

About (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine

(3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (PubChem CID 122647946) has the molecular formula C24H24N2O3S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name(3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
PubChem CID122647946
Molecular FormulaC24H24N2O3S2
Molecular Weight452.60 g/mol
Exact Mass452.12
IUPAC Name(3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
SMILESCC#Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)C5(CCOCC5)C(N)=N4)cc3c2c1
InChIInChI=1S/C24H24N2O3S2/c1-3-4-16-5-7-20-18(13-16)19-14-17(6-8-21(19)30-20)23(2)15-31(27,28)24(22(25)26-23)9-11-29-12-10-24/h5-8,13-14H,9-12,15H2,1-2H3,(H2,25,26)/t23-/m0/s1
InChIKeyZKNPQJRQYNURTL-QHCPKHFHSA-N
XLogP3.98
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine (CID 122647946) is (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is CC#Cc1ccc2sc3ccc([C@]4(C)CS(=O)(=O)C5(CCOCC5)C(N)=N4)cc3c2c1.
What is the InChIKey of (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
The InChIKey is ZKNPQJRQYNURTL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N2O3S2/c1-3-4-16-5-7-20-18(13-16)19-14-17(6-8-21(19)30-20)23(2)15-31(27,28)24(22(25)26-23)9-11-29-12-10-24/h5-8,13-14H,9-12,15H2,1-2H3,(H2,25,26)/t23-/m0/s1.
What are the key properties of (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine?
(3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine has a molecular weight of 452.60 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1,1-dioxo-3-(8-prop-1-ynyldibenzothiophen-2-yl)-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 122647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).