methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate

C21H15N3O4S — CID 24509390

IUPACmethyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)s1
InChIInChI=1S/C21H15N3O4S/c1-28-21(27)16-11-12-17(29-16)22-19(25)18-14-9-5-6-10-15(14)20(26)24(23-18)13-7-3-2-4-8-13/h2-12H,1H3,(H,22,25)
InChIKeyRJROZXCJJBGYBC-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.49
Rot. Bonds4

About methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate

methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 24509390) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate
PubChem CID24509390
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Namemethyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)s1
InChIInChI=1S/C21H15N3O4S/c1-28-21(27)16-11-12-17(29-16)22-19(25)18-14-9-5-6-10-15(14)20(26)24(23-18)13-7-3-2-4-8-13/h2-12H,1H3,(H,22,25)
InChIKeyRJROZXCJJBGYBC-UHFFFAOYSA-N
XLogP3.49
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-(2-hydroxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 39949913
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
N-(4-tert-butylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 7914088
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
N-(2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2083465
N-(4-iodophenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 4811491
methyl 5-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]thiophene-2-carboxylate
CID 24509329
N-(4-chloro-2,5-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26884366
N-(3-methylbutyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2409947
N-[2-(2,6-dimethylphenoxy)ethyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 55724601

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate (CID 24509390) is methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)s1.
What is the InChIKey of methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is RJROZXCJJBGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S/c1-28-21(27)16-11-12-17(29-16)22-19(25)18-14-9-5-6-10-15(14)20(26)24(23-18)13-7-3-2-4-8-13/h2-12H,1H3,(H,22,25).
What are the key properties of methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 24509390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).