2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18NO5S- — CID 28859146

IUPAC2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2
InChIInChI=1S/C18H19NO5S/c1-23-12-7-3-4-8-13(12)24-10-15(20)19-17-16(18(21)22)11-6-2-5-9-14(11)25-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyLQGZMCATISZPHT-UHFFFAOYSA-M
MW360.41 g/mol
LogP2.02
Rot. Bonds6

About 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 28859146) has the molecular formula C18H18NO5S- and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID28859146
Molecular FormulaC18H18NO5S-
Molecular Weight360.41 g/mol
Exact Mass360.09
IUPAC Name2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2
InChIInChI=1S/C18H19NO5S/c1-23-12-7-3-4-8-13(12)24-10-15(20)19-17-16(18(21)22)11-6-2-5-9-14(11)25-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)(H,21,22)/p-1
InChIKeyLQGZMCATISZPHT-UHFFFAOYSA-M
XLogP2.02
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(2-methoxyphenoxy)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

methyl 2-[[2-(2-carbamoylphenoxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17391419
2-[(2-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293700
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283063
methyl 2-[[2-[2-(2-methylphenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8704786
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 759817
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-fluorophenoxy)acetamide
CID 7434002
methyl 2-[[2-(2-cyanophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2406284
methyl 2-[[2-[2-[(2S)-butan-2-yl]phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1015321
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524240
2-[3-[2-(2-methoxyphenoxy)ethyl-methylamino]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55846767
2-[[2-(3-methoxyphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860277
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 28859146) is 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2.
What is the InChIKey of 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LQGZMCATISZPHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19NO5S/c1-23-12-7-3-4-8-13(12)24-10-15(20)19-17-16(18(21)22)11-6-2-5-9-14(11)25-17/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 28859146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).