3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C22H17N3O4S — CID 146320030

IUPAC3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCC#CC(=O)n1ncc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc21
InChIInChI=1S/C22H17N3O4S/c1-2-3-19(27)25-17-10-14(4-5-15(17)12-23-25)16-13-30-22-18(26)11-20(29-21(16)22)24-6-8-28-9-7-24/h4-5,10-13H,6-9H2,1H3
InChIKeyBFCOOBOCVWSDSC-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.37
Rot. Bonds2

About 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 146320030) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

Compound Name3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
PubChem CID146320030
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
SMILESCC#CC(=O)n1ncc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc21
InChIInChI=1S/C22H17N3O4S/c1-2-3-19(27)25-17-10-14(4-5-15(17)12-23-25)16-13-30-22-18(26)11-20(29-21(16)22)24-6-8-28-9-7-24/h4-5,10-13H,6-9H2,1H3
InChIKeyBFCOOBOCVWSDSC-UHFFFAOYSA-N
XLogP3.37
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The IUPAC name of 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 146320030) is 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.
What is the SMILES notation for 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The canonical SMILES for 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is CC#CC(=O)n1ncc2ccc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cc21.
What is the InChIKey of 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
The InChIKey is BFCOOBOCVWSDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-2-3-19(27)25-17-10-14(4-5-15(17)12-23-25)16-13-30-22-18(26)11-20(29-21(16)22)24-6-8-28-9-7-24/h4-5,10-13H,6-9H2,1H3.
What are the key properties of 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?
3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 419.46 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-2-ynoylindazol-6-yl)-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 146320030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).