ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C31H24ClNO6S — CID 23989788

IUPACethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C31H24ClNO6S/c1-3-37-31(36)28-25(20-6-4-18(2)5-7-20)17-40-30(28)33-27(34)16-38-22-12-13-23-26(14-22)39-15-24(29(23)35)19-8-10-21(32)11-9-19/h4-15,17H,3,16H2,1-2H3,(H,33,34)
InChIKeyHJNXIJVLPPYCIA-UHFFFAOYSA-N
MW574.05 g/mol
LogP7.34
Rot. Bonds8

About ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 23989788) has the molecular formula C31H24ClNO6S and a molecular weight of 574.05 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID23989788
Molecular FormulaC31H24ClNO6S
Molecular Weight574.05 g/mol
Exact Mass573.10
IUPAC Nameethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1
InChIInChI=1S/C31H24ClNO6S/c1-3-37-31(36)28-25(20-6-4-18(2)5-7-20)17-40-30(28)33-27(34)16-38-22-12-13-23-26(14-22)39-15-24(29(23)35)19-8-10-21(32)11-9-19/h4-15,17H,3,16H2,1-2H3,(H,33,34)
InChIKeyHJNXIJVLPPYCIA-UHFFFAOYSA-N
XLogP7.34
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.05
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23852793
ethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23939473
ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23770087
ethyl 4-(4-chlorophenyl)-2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
CID 1088948
methyl 2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19204802
ethyl 4-(4-fluorophenyl)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]thiophene-3-carboxylate
CID 19204671
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1406919
ethyl 4-(4-chlorophenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 987083
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23792979
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 23989788) is ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1.
What is the InChIKey of ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is HJNXIJVLPPYCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO6S/c1-3-37-31(36)28-25(20-6-4-18(2)5-7-20)17-40-30(28)33-27(34)16-38-22-12-13-23-26(14-22)39-15-24(29(23)35)19-8-10-21(32)11-9-19/h4-15,17H,3,16H2,1-2H3,(H,33,34).
What are the key properties of ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 574.05 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 23989788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).