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

C31H31NO7S — CID 5216782

IUPACethyl 2-[[2-[3-(3,5-dimethylphenoxy)-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(Oc4cc(C)cc(C)c4)coc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C31H31NO7S/c1-5-36-31(35)28-23-8-6-17(2)13-26(23)40-30(28)32-27(33)16-37-20-7-9-22-24(14-20)38-15-25(29(22)34)39-21-11-18(3)10-19(4)12-21/h7,9-12,14-15,17H,5-6,8,13,16H2,1-4H3,(H,32,33)
InChIKeyPDWHMNLMNQFEIA-UHFFFAOYSA-N
MW561.66 g/mol
LogP6.58
Rot. Bonds8

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

ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5216782) has the molecular formula C31H31NO7S and a molecular weight of 561.66 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5216782
Molecular FormulaC31H31NO7S
Molecular Weight561.66 g/mol
Exact Mass561.18
IUPAC Nameethyl 2-[[2-[3-(3,5-dimethylphenoxy)-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(Oc4cc(C)cc(C)c4)coc3c2)sc2c1CCC(C)C2
InChIInChI=1S/C31H31NO7S/c1-5-36-31(35)28-23-8-6-17(2)13-26(23)40-30(28)32-27(33)16-37-20-7-9-22-24(14-20)38-15-25(29(22)34)39-21-11-18(3)10-19(4)12-21/h7,9-12,14-15,17H,5-6,8,13,16H2,1-4H3,(H,32,33)
InChIKeyPDWHMNLMNQFEIA-UHFFFAOYSA-N
XLogP6.58
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-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 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-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5097068
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 (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 (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
ethyl (6R)-2-[[2-(3,4-dimethoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191293
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-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6S)-2-[[2-(3-methoxynaphthalene-2-carbonyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2450586
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-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-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5216782) is ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-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-(3,5-dimethylphenoxy)-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-(3,5-dimethylphenoxy)-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(Oc4cc(C)cc(C)c4)coc3c2)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PDWHMNLMNQFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO7S/c1-5-36-31(35)28-23-8-6-17(2)13-26(23)40-30(28)32-27(33)16-37-20-7-9-22-24(14-20)38-15-25(29(22)34)39-21-11-18(3)10-19(4)12-21/h7,9-12,14-15,17H,5-6,8,13,16H2,1-4H3,(H,32,33).
What are the key properties of ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 6.58, 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-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5216782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).