ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H25NO4S — CID 167682090

IUPACethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C[C@@H](CC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H25NO4S/c1-5-21-16(20)14-11-8-10(6-7-12(11)23-15(14)18)9-13(19)22-17(2,3)4/h10H,5-9,18H2,1-4H3/t10-/m0/s1
InChIKeyVROHSKQTOQLQNW-JTQLQIEISA-N
MW339.46 g/mol
LogP3.34
Rot. Bonds4

About ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 167682090) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID167682090
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1C[C@@H](CC(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H25NO4S/c1-5-21-16(20)14-11-8-10(6-7-12(11)23-15(14)18)9-13(19)22-17(2,3)4/h10H,5-9,18H2,1-4H3/t10-/m0/s1
InChIKeyVROHSKQTOQLQNW-JTQLQIEISA-N
XLogP3.34
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
CID 59373721
methyl 2-amino-5-(2-oxo-2-phenylmethoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167675496
tert-butyl 2-[(5R)-3-(cyclopropylmethylcarbamoyl)-2-(2-cyclopropyl-2-oxoethyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]acetate
CID 167577131
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
ethyl 2-amino-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
CID 2888693
ethyl (5S)-5-amino-2-[2-[(1S,2S)-2-methylcyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167698630
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
ethyl (5S)-2-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 156696561
2-O-[[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-5-yl]methyl] 1-O-methyl oxalate
CID 86759953
6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
CID 174680011
ethyl 2'-aminospiro[1,3-dioxole-2,5'-6,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
CID 156696206

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 167682090) is ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c1C[C@@H](CC(=O)OC(C)(C)C)CC2.
What is the InChIKey of ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VROHSKQTOQLQNW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H25NO4S/c1-5-21-16(20)14-11-8-10(6-7-12(11)23-15(14)18)9-13(19)22-17(2,3)4/h10H,5-9,18H2,1-4H3/t10-/m0/s1.
What are the key properties of ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 167682090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).