ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate

C25H22N4O5S — CID 39948659

IUPACethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)sc(-c2ccccc2)c1C
InChIInChI=1S/C25H22N4O5S/c1-3-34-25(33)19-14(2)21(15-9-5-4-6-10-15)35-23(19)27-18(30)13-29-24(32)17-12-8-7-11-16(17)20(28-29)22(26)31/h4-12H,3,13H2,1-2H3,(H2,26,31)(H,27,30)
InChIKeyWCAVVXOSYMSWFG-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.35
Rot. Bonds7

About ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate

ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate (PubChem CID 39948659) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
PubChem CID39948659
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Nameethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)sc(-c2ccccc2)c1C
InChIInChI=1S/C25H22N4O5S/c1-3-34-25(33)19-14(2)21(15-9-5-4-6-10-15)35-23(19)27-18(30)13-29-24(32)17-12-8-7-11-16(17)20(28-29)22(26)31/h4-12H,3,13H2,1-2H3,(H2,26,31)(H,27,30)
InChIKeyWCAVVXOSYMSWFG-UHFFFAOYSA-N
XLogP3.35
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

3-[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2091677
3-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2488855
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
3-[2-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2121141
ethyl 2-[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-3-oxo-5,6-diphenylpyridazine-4-carboxylate
CID 20999291
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 4,5-dimethyl-2-[[2-(5-phenyltetrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 9419839
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
3-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388769
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
3-[2-(2-carbamoylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 9399186
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate (CID 39948659) is ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)sc(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate?
The InChIKey is WCAVVXOSYMSWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-3-34-25(33)19-14(2)21(15-9-5-4-6-10-15)35-23(19)27-18(30)13-29-24(32)17-12-8-7-11-16(17)20(28-29)22(26)31/h4-12H,3,13H2,1-2H3,(H2,26,31)(H,27,30).
What are the key properties of ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate has a molecular weight of 490.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-carbamoyl-1-oxophthalazin-2-yl)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 39948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).