2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C30H23N2O3S+ — CID 72511073

IUPAC2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCC#CO[n+]1ccc(C=CC(=CC=C2Sc3cccc4c3N2CCO4)c2ccco2)c2ccccc21
InChIInChI=1S/C30H23N2O3S/c1-2-19-35-32-17-16-22(24-7-3-4-8-25(24)32)12-13-23(26-10-6-20-33-26)14-15-29-31-18-21-34-27-9-5-11-28(36-29)30(27)31/h3-17,20H,18,21H2,1H3/q+1
InChIKeyIBLDGOIYNOGCHW-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.07
Rot. Bonds5

About 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 72511073) has the molecular formula C30H23N2O3S+ and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID72511073
Molecular FormulaC30H23N2O3S+
Molecular Weight491.59 g/mol
Exact Mass491.14
IUPAC Name2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCC#CO[n+]1ccc(C=CC(=CC=C2Sc3cccc4c3N2CCO4)c2ccco2)c2ccccc21
InChIInChI=1S/C30H23N2O3S/c1-2-19-35-32-17-16-22(24-7-3-4-8-25(24)32)12-13-23(26-10-6-20-33-26)14-15-29-31-18-21-34-27-9-5-11-28(36-29)30(27)31/h3-17,20H,18,21H2,1H3/q+1
InChIKeyIBLDGOIYNOGCHW-UHFFFAOYSA-N
XLogP6.07
TPSA38.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 72511073) is 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is CC#CO[n+]1ccc(C=CC(=CC=C2Sc3cccc4c3N2CCO4)c2ccco2)c2ccccc21.
What is the InChIKey of 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is IBLDGOIYNOGCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N2O3S/c1-2-19-35-32-17-16-22(24-7-3-4-8-25(24)32)12-13-23(26-10-6-20-33-26)14-15-29-31-18-21-34-27-9-5-11-28(36-29)30(27)31/h3-17,20H,18,21H2,1H3/q+1.
What are the key properties of 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 491.59 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-5-(1-prop-1-ynoxyquinolin-1-ium-4-yl)penta-2,4-dienylidene]-9-oxa-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 72511073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).