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

C23H29NO4S — CID 5091205

IUPACethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2)sc2c1C(C)CCC2
InChIInChI=1S/C23H29NO4S/c1-4-27-23(26)21-20-16(3)7-5-8-18(20)29-22(21)24-19(25)9-6-14-28-17-12-10-15(2)11-13-17/h10-13,16H,4-9,14H2,1-3H3,(H,24,25)
InChIKeyNWBOWXXIFRPKIJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.47
Rot. Bonds8

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

ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5091205) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5091205
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Nameethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2)sc2c1C(C)CCC2
InChIInChI=1S/C23H29NO4S/c1-4-27-23(26)21-20-16(3)7-5-8-18(20)29-22(21)24-19(25)9-6-14-28-17-12-10-15(2)11-13-17/h10-13,16H,4-9,14H2,1-3H3,(H,24,25)
InChIKeyNWBOWXXIFRPKIJ-UHFFFAOYSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-(4-chlorobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215166
ethyl 2-(4-aminobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034032
ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3620190
ethyl 4-methyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215302
ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5014973
4-[(3-ethoxycarbonyl-4-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 3836150
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 735176
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19191253
ethyl 4-methyl-2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3372361
ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3627597
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 162664334

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5091205) is ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2)sc2c1C(C)CCC2.
What is the InChIKey of ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NWBOWXXIFRPKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-4-27-23(26)21-20-16(3)7-5-8-18(20)29-22(21)24-19(25)9-6-14-28-17-12-10-15(2)11-13-17/h10-13,16H,4-9,14H2,1-3H3,(H,24,25).
What are the key properties of ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5091205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).