ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate

C20H25N3O6S — CID 169147462

IUPACethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate
SMILESC=CC(C)(C)S(=O)(=O)C1(COc2nncc3cc(C(=O)OCC)c(=O)n(C)c23)CC1
InChIInChI=1S/C20H25N3O6S/c1-6-19(3,4)30(26,27)20(8-9-20)12-29-16-15-13(11-21-22-16)10-14(17(24)23(15)5)18(25)28-7-2/h6,10-11H,1,7-9,12H2,2-5H3
InChIKeyDWTIRIWSVRHUKT-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.80
Rot. Bonds8

About ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate

ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate (PubChem CID 169147462) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate
PubChem CID169147462
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Nameethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate
SMILESC=CC(C)(C)S(=O)(=O)C1(COc2nncc3cc(C(=O)OCC)c(=O)n(C)c23)CC1
InChIInChI=1S/C20H25N3O6S/c1-6-19(3,4)30(26,27)20(8-9-20)12-29-16-15-13(11-21-22-16)10-14(17(24)23(15)5)18(25)28-7-2/h6,10-11H,1,7-9,12H2,2-5H3
InChIKeyDWTIRIWSVRHUKT-UHFFFAOYSA-N
XLogP1.80
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate?
The IUPAC name of ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate (CID 169147462) is ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate is C=CC(C)(C)S(=O)(=O)C1(COc2nncc3cc(C(=O)OCC)c(=O)n(C)c23)CC1.
What is the InChIKey of ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate?
The InChIKey is DWTIRIWSVRHUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-6-19(3,4)30(26,27)20(8-9-20)12-29-16-15-13(11-21-22-16)10-14(17(24)23(15)5)18(25)28-7-2/h6,10-11H,1,7-9,12H2,2-5H3.
What are the key properties of ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate?
ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate has a molecular weight of 435.50 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-[[1-(2-methylbut-3-en-2-ylsulfonyl)cyclopropyl]methoxy]-2-oxopyrido[2,3-d]pyridazine-3-carboxylate is sourced from PubChem (CID 169147462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).