methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate

C15H16N2O3S — CID 69044843

IUPACmethyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)9-6-10(21-8-9)7-13-11-4-2-3-5-12(11)14(18)17-16-13/h6,8H,2-5,7H2,1H3,(H,17,18)
InChIKeyUGNDSJASVGJBNN-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.09
Rot. Bonds3

About methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate

methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate (PubChem CID 69044843) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate
PubChem CID69044843
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C15H16N2O3S/c1-20-15(19)9-6-10(21-8-9)7-13-11-4-2-3-5-12(11)14(18)17-16-13/h6,8H,2-5,7H2,1H3,(H,17,18)
InChIKeyUGNDSJASVGJBNN-UHFFFAOYSA-N
XLogP2.09
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate (CID 69044843) is methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate is COC(=O)c1csc(Cc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate?
The InChIKey is UGNDSJASVGJBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-15(19)9-6-10(21-8-9)7-13-11-4-2-3-5-12(11)14(18)17-16-13/h6,8H,2-5,7H2,1H3,(H,17,18).
What are the key properties of methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate?
methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 69044843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).