methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H21NO4S — CID 167675496

IUPACmethyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CC(CC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H21NO4S/c1-23-19(22)17-14-9-13(7-8-15(14)25-18(17)20)10-16(21)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11,20H2,1H3
InChIKeyUTENHJDTUNSPGQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 167675496) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID167675496
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CC(CC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C19H21NO4S/c1-23-19(22)17-14-9-13(7-8-15(14)25-18(17)20)10-16(21)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11,20H2,1H3
InChIKeyUTENHJDTUNSPGQ-UHFFFAOYSA-N
XLogP3.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146278857
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
dimethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3,5-dicarboxylate
CID 163298796
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
methyl 2-amino-5-benzyl-4,6-dihydrothieno[2,3-c]pyrrole-3-carboxylate
CID 71777880
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 18182175
benzyl propanoate;methyl benzoate
CID 70307580
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 2-[(1S,3R)-3-acetylcyclohexyl]acetate
CID 158241246

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 167675496) is methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N)sc2c1CC(CC(=O)OCc1ccccc1)CC2.
What is the InChIKey of methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UTENHJDTUNSPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-19(22)17-14-9-13(7-8-15(14)25-18(17)20)10-16(21)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11,20H2,1H3.
What are the key properties of methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 167675496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).