methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate

C23H25NO6S — CID 46380869

IUPACmethyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)COc3ccc(OC)cc3)cc2c1OCC(C)C
InChIInChI=1S/C23H25NO6S/c1-14(2)12-30-21-18-11-15(5-10-19(18)31-22(21)23(26)28-4)24-20(25)13-29-17-8-6-16(27-3)7-9-17/h5-11,14H,12-13H2,1-4H3,(H,24,25)
InChIKeyRJDUCKLJDRKRSD-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.75
Rot. Bonds9

About methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate

methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate (PubChem CID 46380869) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
PubChem CID46380869
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Namemethyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(NC(=O)COc3ccc(OC)cc3)cc2c1OCC(C)C
InChIInChI=1S/C23H25NO6S/c1-14(2)12-30-21-18-11-15(5-10-19(18)31-22(21)23(26)28-4)24-20(25)13-29-17-8-6-16(27-3)7-9-17/h5-11,14H,12-13H2,1-4H3,(H,24,25)
InChIKeyRJDUCKLJDRKRSD-UHFFFAOYSA-N
XLogP4.75
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(4-methylphenyl)carbamoylamino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate
CID 53106911
2-(4-methoxyphenoxy)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 4940606
methyl 3-ethoxy-5-[(4-ethoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 46380784
methyl 5-[(3,5-dimethoxybenzoyl)amino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 46380770
2-(4-methoxyphenoxy)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 4949852
methyl 3-methoxy-5-(3-methylbutylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106907
methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873348
2-(3,5-dimethoxyphenoxy)-N-(4-methoxyphenyl)acetamide
CID 7707204
methyl 3-ethoxy-5-[[2-(4-fluorophenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 46380774
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
4-[[2-(4-methoxyphenoxy)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2710766
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate (CID 46380869) is methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(NC(=O)COc3ccc(OC)cc3)cc2c1OCC(C)C.
What is the InChIKey of methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
The InChIKey is RJDUCKLJDRKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-14(2)12-30-21-18-11-15(5-10-19(18)31-22(21)23(26)28-4)24-20(25)13-29-17-8-6-16(27-3)7-9-17/h5-11,14H,12-13H2,1-4H3,(H,24,25).
What are the key properties of methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate?
methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-methoxyphenoxy)acetyl]amino]-3-(2-methylpropoxy)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 46380869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).