methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22ClNO4S — CID 1051169

IUPACmethyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C20H22ClNO4S/c1-11-8-13(9-12(2)18(11)21)26-10-16(23)22-19-17(20(24)25-3)14-6-4-5-7-15(14)27-19/h8-9H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyYMOPLZVRAPVTJD-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.70
Rot. Bonds5

About methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1051169) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1051169
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Namemethyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C20H22ClNO4S/c1-11-8-13(9-12(2)18(11)21)26-10-16(23)22-19-17(20(24)25-3)14-6-4-5-7-15(14)27-19/h8-9H,4-7,10H2,1-3H3,(H,22,23)
InChIKeyYMOPLZVRAPVTJD-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
Ethyl 2-{[2-(4-chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15991120
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Methyl 2-{[(4-isopropylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
Methyl 2-{[4-(4-methylphenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1564860
Methyl 6-methyl-2-[(4-phenoxybutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789888
Ethyl 6-methyl-2-({[3-(trifluoromethyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3554000
2-{[2-(4-Chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3921983
Methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4230544
Propan-2-yl 2-{[(2-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4604948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1051169) is methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2cc(C)c(Cl)c(C)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YMOPLZVRAPVTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-11-8-13(9-12(2)18(11)21)26-10-16(23)22-19-17(20(24)25-3)14-6-4-5-7-15(14)27-19/h8-9H,4-7,10H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 407.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1051169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).