ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29NO4S — CID 5014973

IUPACethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccc(C(C)C)c2)sc2c1C(C)CCC2
InChIInChI=1S/C23H29NO4S/c1-5-27-23(26)21-20-15(4)8-6-11-18(20)29-22(21)24-19(25)13-28-17-10-7-9-16(12-17)14(2)3/h7,9-10,12,14-15H,5-6,8,11,13H2,1-4H3,(H,24,25)
InChIKeyJJINLFDUDYMMTJ-UHFFFAOYSA-N
MW415.56 g/mol
LogP5.51
Rot. Bonds7

About ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5014973) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5014973
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Nameethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2cccc(C(C)C)c2)sc2c1C(C)CCC2
InChIInChI=1S/C23H29NO4S/c1-5-27-23(26)21-20-15(4)8-6-11-18(20)29-22(21)24-19(25)13-28-17-10-7-9-16(12-17)14(2)3/h7,9-10,12,14-15H,5-6,8,11,13H2,1-4H3,(H,24,25)
InChIKeyJJINLFDUDYMMTJ-UHFFFAOYSA-N
XLogP5.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3620190
methyl 6-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5066015
ethyl 4-methyl-2-[4-(4-methylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5091205
ethyl 2-(4-chlorobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215166
ethyl 4-methyl-2-(pyridine-3-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3372361
ethyl 2-(4-aminobutanoylamino)-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034032
ethyl (4S)-4-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 735176
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
ethyl 4-methyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5215302
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
ethyl 4-methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4319474
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5014973) is ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2cccc(C(C)C)c2)sc2c1C(C)CCC2.
What is the InChIKey of ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JJINLFDUDYMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-5-27-23(26)21-20-15(4)8-6-11-18(20)29-22(21)24-19(25)13-28-17-10-7-9-16(12-17)14(2)3/h7,9-10,12,14-15H,5-6,8,11,13H2,1-4H3,(H,24,25).
What are the key properties of ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5014973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).