methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO4S — CID 2789888

IUPACmethyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C21H25NO4S/c1-14-10-11-16-17(13-14)27-20(19(16)21(24)25-2)22-18(23)9-6-12-26-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,22,23)
InChIKeyVSRHSJGGPVQTGJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.46
Rot. Bonds7

About methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2789888) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2789888
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namemethyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2ccccc2)sc2c1CCC(C)C2
InChIInChI=1S/C21H25NO4S/c1-14-10-11-16-17(13-14)27-20(19(16)21(24)25-2)22-18(23)9-6-12-26-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,22,23)
InChIKeyVSRHSJGGPVQTGJ-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2789888) is methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2ccccc2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VSRHSJGGPVQTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14-10-11-16-17(13-14)27-20(19(16)21(24)25-2)22-18(23)9-6-12-26-15-7-4-3-5-8-15/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,22,23).
What are the key properties of methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2789888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).