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

C29H26ClNO7S — CID 5097068

IUPACethyl 2-[[2-[3-(2-chlorophenoxy)-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(Oc4ccccc4Cl)coc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C29H26ClNO7S/c1-3-35-29(34)26-19-10-8-16(2)12-24(19)39-28(26)31-25(32)15-36-17-9-11-18-22(13-17)37-14-23(27(18)33)38-21-7-5-4-6-20(21)30/h4-7,9,11,13-14,16H,3,8,10,12,15H2,1-2H3,(H,31,32)
InChIKeyHNOYDYJBVKNWNC-UHFFFAOYSA-N
MW568.05 g/mol
LogP6.62
Rot. Bonds8

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

ethyl 2-[[2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5097068) has the molecular formula C29H26ClNO7S and a molecular weight of 568.05 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(2-chlorophenoxy)-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-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5097068
Molecular FormulaC29H26ClNO7S
Molecular Weight568.05 g/mol
Exact Mass567.11
IUPAC Nameethyl 2-[[2-[3-(2-chlorophenoxy)-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(Oc4ccccc4Cl)coc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C29H26ClNO7S/c1-3-35-29(34)26-19-10-8-16(2)12-24(19)39-28(26)31-25(32)15-36-17-9-11-18-22(13-17)37-14-23(27(18)33)38-21-7-5-4-6-20(21)30/h4-7,9,11,13-14,16H,3,8,10,12,15H2,1-2H3,(H,31,32)
InChIKeyHNOYDYJBVKNWNC-UHFFFAOYSA-N
XLogP6.62
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-(2,4-dichlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23792979
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
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
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
ethyl (6S)-2-[[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2450586
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(2-chlorophenoxy)-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-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5097068) is ethyl 2-[[2-[3-(2-chlorophenoxy)-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-chlorophenoxy)-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-chlorophenoxy)-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(Oc4ccccc4Cl)coc3c2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HNOYDYJBVKNWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO7S/c1-3-35-29(34)26-19-10-8-16(2)12-24(19)39-28(26)31-25(32)15-36-17-9-11-18-22(13-17)37-14-23(27(18)33)38-21-7-5-4-6-20(21)30/h4-7,9,11,13-14,16H,3,8,10,12,15H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[[2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 568.05 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5097068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).