ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29NO5S — CID 19221778

IUPACethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(OCC)c(OC)c2)sc2c1CCCC2
InChIInChI=1S/C23H29NO5S/c1-4-28-17-12-10-15(14-18(17)27-3)11-13-20(25)24-22-21(23(26)29-5-2)16-8-6-7-9-19(16)30-22/h10,12,14H,4-9,11,13H2,1-3H3,(H,24,25)
InChIKeyWGZQKEKZSOUTMV-UHFFFAOYSA-N
MW431.55 g/mol
LogP4.78
Rot. Bonds9

About ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19221778) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19221778
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nameethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCc2ccc(OCC)c(OC)c2)sc2c1CCCC2
InChIInChI=1S/C23H29NO5S/c1-4-28-17-12-10-15(14-18(17)27-3)11-13-20(25)24-22-21(23(26)29-5-2)16-8-6-7-9-19(16)30-22/h10,12,14H,4-9,11,13H2,1-3H3,(H,24,25)
InChIKeyWGZQKEKZSOUTMV-UHFFFAOYSA-N
XLogP4.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19236939
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860295
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
methyl 2-[3-(4-methylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19220490
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-[3-(2,4-dichlorophenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100606539
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
methyl 2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16848137
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
ethyl 2-[[2-[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18807763
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17226206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19221778) is ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCc2ccc(OCC)c(OC)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WGZQKEKZSOUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-4-28-17-12-10-15(14-18(17)27-3)11-13-20(25)24-22-21(23(26)29-5-2)16-8-6-7-9-19(16)30-22/h10,12,14H,4-9,11,13H2,1-3H3,(H,24,25).
What are the key properties of ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19221778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).