methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H19Cl2NO4S — CID 3744339

IUPACmethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C19H19Cl2NO4S/c1-10(26-14-8-7-11(20)9-13(14)21)17(23)22-18-16(19(24)25-2)12-5-3-4-6-15(12)27-18/h7-10H,3-6H2,1-2H3,(H,22,23)
InChIKeySBWVMCVMQLPONZ-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.13
Rot. Bonds5

About methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3744339) has the molecular formula C19H19Cl2NO4S and a molecular weight of 428.34 g/mol. Its IUPAC name is methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3744339
Molecular FormulaC19H19Cl2NO4S
Molecular Weight428.34 g/mol
Exact Mass427.04
IUPAC Namemethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C19H19Cl2NO4S/c1-10(26-14-8-7-11(20)9-13(14)21)17(23)22-18-16(19(24)25-2)12-5-3-4-6-15(12)27-18/h7-10H,3-6H2,1-2H3,(H,22,23)
InChIKeySBWVMCVMQLPONZ-UHFFFAOYSA-N
XLogP5.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-(2-propan-2-ylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46764551
methyl 2-[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 93488284
methyl 2-[2-(2-methylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931539
methyl 2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7289997
dimethyl 5-[2-(2,4-dichlorophenoxy)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 3625015
methyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282917
methyl 2-[2-(2,6-dimethylphenoxy)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4958470
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9384008
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932590
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250
methyl 2-[[2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19639864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3744339) is methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)sc2c1CCCC2.
What is the InChIKey of methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SBWVMCVMQLPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4S/c1-10(26-14-8-7-11(20)9-13(14)21)17(23)22-18-16(19(24)25-2)12-5-3-4-6-15(12)27-18/h7-10H,3-6H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3744339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).