methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate

C14H15N3O4S — CID 72719802

IUPACmethyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCc1ccc(=O)n(C)n1
InChIInChI=1S/C14H15N3O4S/c1-17-12(19)6-4-9(16-17)3-5-11(18)15-10-7-8-22-13(10)14(20)21-2/h4,6-8H,3,5H2,1-2H3,(H,15,18)
InChIKeyXSYZHPSMWJVEIA-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.20
Rot. Bonds5

About methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate

methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate (PubChem CID 72719802) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate
PubChem CID72719802
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namemethyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCc1ccc(=O)n(C)n1
InChIInChI=1S/C14H15N3O4S/c1-17-12(19)6-4-9(16-17)3-5-11(18)15-10-7-8-22-13(10)14(20)21-2/h4,6-8H,3,5H2,1-2H3,(H,15,18)
InChIKeyXSYZHPSMWJVEIA-UHFFFAOYSA-N
XLogP1.20
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
CID 17413995
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 17426187
methyl 3-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 11837292
3-(1-methyl-6-oxopyridazin-3-yl)-N-(4-methylsulfonylphenyl)propanamide
CID 71810812
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[5-(3-oxomorpholin-4-yl)pentanoylamino]thiophene-2-carboxylate
CID 58772712
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
N-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]-3-(1-methyl-6-oxopyridazin-3-yl)propanamide
CID 72719801
methyl 3-[[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 26705042
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate (CID 72719802) is methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCc1ccc(=O)n(C)n1.
What is the InChIKey of methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate?
The InChIKey is XSYZHPSMWJVEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-17-12(19)6-4-9(16-17)3-5-11(18)15-10-7-8-22-13(10)14(20)21-2/h4,6-8H,3,5H2,1-2H3,(H,15,18).
What are the key properties of methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate?
methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-methyl-6-oxopyridazin-3-yl)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 72719802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).