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

C22H27NO4S — CID 2790670

IUPACmethyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1CCC(C)C2
InChIInChI=1S/C22H27NO4S/c1-14-6-4-7-16(12-14)27-11-5-8-19(24)23-21-20(22(25)26-3)17-10-9-15(2)13-18(17)28-21/h4,6-7,12,15H,5,8-11,13H2,1-3H3,(H,23,24)
InChIKeyUYULZLGMDUOJOH-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.77
Rot. Bonds7

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

methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2790670) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2790670
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1CCC(C)C2
InChIInChI=1S/C22H27NO4S/c1-14-6-4-7-16(12-14)27-11-5-8-19(24)23-21-20(22(25)26-3)17-10-9-15(2)13-18(17)28-21/h4,6-7,12,15H,5,8-11,13H2,1-3H3,(H,23,24)
InChIKeyUYULZLGMDUOJOH-UHFFFAOYSA-N
XLogP4.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.77
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-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2790670) is methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UYULZLGMDUOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-14-6-4-7-16(12-14)27-11-5-8-19(24)23-21-20(22(25)26-3)17-10-9-15(2)13-18(17)28-21/h4,6-7,12,15H,5,8-11,13H2,1-3H3,(H,23,24).
What are the key properties of methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-methyl-2-[4-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.77, 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-(3-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2790670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).