ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate

C20H27N3O6S — CID 155186565

IUPACethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(C3CCCS(=O)(=O)C3)cc2cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O6S/c1-5-28-18(24)15-11-23-14(10-17(15)21-19(25)29-20(2,3)4)9-16(22-23)13-7-6-8-30(26,27)12-13/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)
InChIKeyMNUJTWJYEBIPCF-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate

ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 155186565) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate
PubChem CID155186565
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Nameethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(C3CCCS(=O)(=O)C3)cc2cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O6S/c1-5-28-18(24)15-11-23-14(10-17(15)21-19(25)29-20(2,3)4)9-16(22-23)13-7-6-8-30(26,27)12-13/h9-11,13H,5-8,12H2,1-4H3,(H,21,25)
InChIKeyMNUJTWJYEBIPCF-UHFFFAOYSA-N
XLogP3.15
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate (CID 155186565) is ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate is CCOC(=O)c1cn2nc(C3CCCS(=O)(=O)C3)cc2cc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is MNUJTWJYEBIPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-5-28-18(24)15-11-23-14(10-17(15)21-19(25)29-20(2,3)4)9-16(22-23)13-7-6-8-30(26,27)12-13/h9-11,13H,5-8,12H2,1-4H3,(H,21,25).
What are the key properties of ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate?
ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothian-3-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 155186565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).