5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C24H25N5O3S — CID 67505358

IUPAC5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(OCC)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C24H25N5O3S/c1-3-32-15(2)21-22(16-8-10-33(30,31)11-9-16)28-24-19(14-27-29(24)23(21)25)18-12-17-6-4-5-7-20(17)26-13-18/h4-7,12-14,16H,2-3,8-11,25H2,1H3
InChIKeyQBKMBKLXJHSOTO-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.83
Rot. Bonds5

About 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 67505358) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID67505358
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=C(OCC)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C24H25N5O3S/c1-3-32-15(2)21-22(16-8-10-33(30,31)11-9-16)28-24-19(14-27-29(24)23(21)25)18-12-17-6-4-5-7-20(17)26-13-18/h4-7,12-14,16H,2-3,8-11,25H2,1H3
InChIKeyQBKMBKLXJHSOTO-UHFFFAOYSA-N
XLogP3.83
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 67505358) is 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is C=C(OCC)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.
What is the InChIKey of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QBKMBKLXJHSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-3-32-15(2)21-22(16-8-10-33(30,31)11-9-16)28-24-19(14-27-29(24)23(21)25)18-12-17-6-4-5-7-20(17)26-13-18/h4-7,12-14,16H,2-3,8-11,25H2,1H3.
What are the key properties of 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 463.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothian-4-yl)-6-(1-ethoxyethenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 67505358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).