methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

C18H20ClNO4S — CID 4640583

IUPACmethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc(C)c1C
InChIInChI=1S/C18H20ClNO4S/c1-9-8-13(6-7-14(9)19)24-11(3)16(21)20-17-15(18(22)23-5)10(2)12(4)25-17/h6-8,11H,1-5H3,(H,20,21)
InChIKeyPRDAMDZKOZLHOT-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.52
Rot. Bonds5

About methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4640583) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4640583
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Namemethyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc(C)c1C
InChIInChI=1S/C18H20ClNO4S/c1-9-8-13(6-7-14(9)19)24-11(3)16(21)20-17-15(18(22)23-5)10(2)12(4)25-17/h6-8,11H,1-5H3,(H,20,21)
InChIKeyPRDAMDZKOZLHOT-UHFFFAOYSA-N
XLogP4.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
Ethyl 2-{[2-(4-chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15991120
4H-4,7-Ethanothieno(2,3-b)pyridine-3-carboxylic acid, 5,6-dihydro-2-(((4-chlorophenoxy)acetyl)amino)-, ethyl ester
CID 978362
Ethyl 5-ethyl-2-{[(2-methylphenoxy)acetyl]amino}-3-thiophenecarboxylate
CID 776596
Ethyl 2-{[(2-isopropyl-5-methylphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 978678
Ethyl 5-acetyl-4-methyl-2-(2-phenoxyacetamido)thiophene-3-carboxylate
CID 1105822
2-{[2-(4-chlorophenoxy)propanoyl]amino}-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3850246
2-{[2-(4-Chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3921983
Methyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4190114
Methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4230544
Ethyl 5-acetyl-2-{[2-(2-fluorophenoxy)propanoyl]amino}-4-methylthiophene-3-carboxylate
CID 4414022
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-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 4640583) is methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)sc(C)c1C.
What is the InChIKey of methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PRDAMDZKOZLHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-9-8-13(6-7-14(9)19)24-11(3)16(21)20-17-15(18(22)23-5)10(2)12(4)25-17/h6-8,11H,1-5H3,(H,20,21).
What are the key properties of methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 381.88 g/mol, XLogP of 4.52, 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-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4640583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).