ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H25Cl2NO6S — CID 23792979

IUPACethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C29H25Cl2NO6S/c1-3-36-29(35)26-20-7-4-15(2)10-24(20)39-28(26)32-25(33)14-37-17-6-9-19-23(12-17)38-13-21(27(19)34)18-8-5-16(30)11-22(18)31/h5-6,8-9,11-13,15H,3-4,7,10,14H2,1-2H3,(H,32,33)
InChIKeyVHBNMOIRPOFSHU-UHFFFAOYSA-N
MW586.49 g/mol
LogP7.15
Rot. Bonds7

About ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23792979) has the molecular formula C29H25Cl2NO6S and a molecular weight of 586.49 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23792979
Molecular FormulaC29H25Cl2NO6S
Molecular Weight586.49 g/mol
Exact Mass585.08
IUPAC Nameethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C29H25Cl2NO6S/c1-3-36-29(35)26-20-7-4-15(2)10-24(20)39-28(26)32-25(33)14-37-17-6-9-19-23(12-17)38-13-21(27(19)34)18-8-5-16(30)11-22(18)31/h5-6,8-9,11-13,15H,3-4,7,10,14H2,1-2H3,(H,32,33)
InChIKeyVHBNMOIRPOFSHU-UHFFFAOYSA-N
XLogP7.15
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 6-methyl-2-[[2-[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5097069
ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5216782
ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23770087
ethyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5218772
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl 2-[[2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23852793
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
ethyl 4,5-dimethyl-2-[[2-(4-oxo-3-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxylate
CID 23939473
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4Cl)coc3c2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VHBNMOIRPOFSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2NO6S/c1-3-36-29(35)26-20-7-4-15(2)10-24(20)39-28(26)32-25(33)14-37-17-6-9-19-23(12-17)38-13-21(27(19)34)18-8-5-16(30)11-22(18)31/h5-6,8-9,11-13,15H,3-4,7,10,14H2,1-2H3,(H,32,33).
What are the key properties of ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 586.49 g/mol, XLogP of 7.15, 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-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23792979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).