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

C20H24N2O3S — CID 2789889

IUPAC6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCOc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C20H24N2O3S/c1-13-9-10-15-16(12-13)26-20(18(15)19(21)24)22-17(23)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyWKFVTBBRUMFBEL-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.77
Rot. Bonds7

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

6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2789889) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2789889
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCOc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C20H24N2O3S/c1-13-9-10-15-16(12-13)26-20(18(15)19(21)24)22-17(23)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyWKFVTBBRUMFBEL-UHFFFAOYSA-N
XLogP3.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2789889) is 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CCCOc3ccccc3)c2C(N)=O)C1.
What is the InChIKey of 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WKFVTBBRUMFBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-9-10-15-16(12-13)26-20(18(15)19(21)24)22-17(23)8-5-11-25-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-phenoxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2789889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).