ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate

C23H18ClN3O4S — CID 55574727

IUPACethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C23H18ClN3O4S/c1-2-31-23(30)21-18(11-19(32-21)14-7-9-16(24)10-8-14)26-20(28)13-27-22(29)17-6-4-3-5-15(17)12-25-27/h3-12H,2,13H2,1H3,(H,26,28)
InChIKeyRFUNHASHPAUQBW-UHFFFAOYSA-N
MW467.93 g/mol
LogP4.59
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate

ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 55574727) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
PubChem CID55574727
Molecular FormulaC23H18ClN3O4S
Molecular Weight467.93 g/mol
Exact Mass467.07
IUPAC Nameethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)Cn1ncc2ccccc2c1=O
InChIInChI=1S/C23H18ClN3O4S/c1-2-31-23(30)21-18(11-19(32-21)14-7-9-16(24)10-8-14)26-20(28)13-27-22(29)17-6-4-3-5-15(17)12-25-27/h3-12H,2,13H2,1H3,(H,26,28)
InChIKeyRFUNHASHPAUQBW-UHFFFAOYSA-N
XLogP4.59
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(4-chlorophenyl)-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55448099
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
CID 4857796
ethyl 5-methyl-1-[3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]phenyl]pyrazole-4-carboxylate
CID 33256895
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 4855694
ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 8896453
ethyl 5-(3,4-dimethoxyphenyl)-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiophene-2-carboxylate
CID 35545930
N-(2-methyl-5-methylsulfonylphenyl)-2-(1-oxophthalazin-2-yl)acetamide
CID 46568161
ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906060
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8609411
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 46571679
ethyl 3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-5-phenylthiophene-2-carboxylate
CID 41324904

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate (CID 55574727) is ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)Cn1ncc2ccccc2c1=O.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is RFUNHASHPAUQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c1-2-31-23(30)21-18(11-19(32-21)14-7-9-16(24)10-8-14)26-20(28)13-27-22(29)17-6-4-3-5-15(17)12-25-27/h3-12H,2,13H2,1H3,(H,26,28).
What are the key properties of ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate?
ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 467.93 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).