ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C26H22ClNO6S — CID 23770087

IUPACethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)sc(C)c1C
InChIInChI=1S/C26H22ClNO6S/c1-4-32-26(31)23-14(2)15(3)35-25(23)28-22(29)13-33-16-9-10-18-21(11-16)34-12-19(24(18)30)17-7-5-6-8-20(17)27/h5-12H,4,13H2,1-3H3,(H,28,29)
InChIKeyNXPJPKRSNDCINS-UHFFFAOYSA-N
MW511.98 g/mol
LogP5.99
Rot. Bonds7

About ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 23770087) has the molecular formula C26H22ClNO6S and a molecular weight of 511.98 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID23770087
Molecular FormulaC26H22ClNO6S
Molecular Weight511.98 g/mol
Exact Mass511.09
IUPAC Nameethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)sc(C)c1C
InChIInChI=1S/C26H22ClNO6S/c1-4-32-26(31)23-14(2)15(3)35-25(23)28-22(29)13-33-16-9-10-18-21(11-16)34-12-19(24(18)30)17-7-5-6-8-20(17)27/h5-12H,4,13H2,1-3H3,(H,28,29)
InChIKeyNXPJPKRSNDCINS-UHFFFAOYSA-N
XLogP5.99
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23939473
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23852793
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 23989788
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 4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxylate
CID 5071821
ethyl 2-[[2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5097068
ethyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 28692626
ethyl 4,5-dimethyl-2-[[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 4242634
ethyl 2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 7794752
ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335
ethyl 4,5-dimethyl-2-[[2-(4-propanoylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 8604745
ethyl 4,5-dimethyl-2-[[2-[2-(3-methylphenoxy)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8910414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 23770087) is ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NXPJPKRSNDCINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO6S/c1-4-32-26(31)23-14(2)15(3)35-25(23)28-22(29)13-33-16-9-10-18-21(11-16)34-12-19(24(18)30)17-7-5-6-8-20(17)27/h5-12H,4,13H2,1-3H3,(H,28,29).
What are the key properties of ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 511.98 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 23770087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).