3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate

C16H23NO4S — CID 59373721

IUPAC3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
SMILESCCOC(=O)C1CCc2c(sc(N)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23NO4S/c1-5-20-14(18)9-6-7-10-11(8-9)22-13(17)12(10)15(19)21-16(2,3)4/h9H,5-8,17H2,1-4H3
InChIKeyGPLXRUZYDDVFEO-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.95
Rot. Bonds3

About 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate

3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate (PubChem CID 59373721) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
PubChem CID59373721
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate
SMILESCCOC(=O)C1CCc2c(sc(N)c2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23NO4S/c1-5-20-14(18)9-6-7-10-11(8-9)22-13(17)12(10)15(19)21-16(2,3)4/h9H,5-8,17H2,1-4H3
InChIKeyGPLXRUZYDDVFEO-UHFFFAOYSA-N
XLogP2.95
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-amino-3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 18182175
tert-butyl 2-amino-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 70427663
ethyl (5S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 167682090
7-O-tert-butyl 3-O-ethyl 2-(cyclopropanecarbonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3,7-dicarboxylate
CID 146284187
methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756506
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
2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 616673
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate;ethyl 2-amino-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophene-7-carboxylate
CID 167706585
diethyl 2-amino-4,5,7,8-tetrahydrothieno[2,3-d]azepine-3,6-dicarboxylate
CID 13072081
ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
3-O-tert-butyl 6-O-ethyl 2-amino-5-[(1,3-dioxoisoindol-2-yl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 11386186

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate (CID 59373721) is 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate is CCOC(=O)C1CCc2c(sc(N)c2C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate?
The InChIKey is GPLXRUZYDDVFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-5-20-14(18)9-6-7-10-11(8-9)22-13(17)12(10)15(19)21-16(2,3)4/h9H,5-8,17H2,1-4H3.
What are the key properties of 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate?
3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate has a molecular weight of 325.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 6-O-ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,6-dicarboxylate is sourced from PubChem (CID 59373721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).