methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H21NO2S — CID 2790920

IUPACmethyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(15)11(9)13(16)17-4/h8H,5-7,15H2,1-4H3
InChIKeyBYFPSGIBNPFZOY-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.27
Rot. Bonds1

About methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2790920) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2790920
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(N)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(15)11(9)13(16)17-4/h8H,5-7,15H2,1-4H3
InChIKeyBYFPSGIBNPFZOY-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 78262
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate
CID 674768
ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 264105
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2788860
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 610241
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756552
1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo(b)thiophene-3-carboxylate
CID 2850256
Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2829045

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2790920) is methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BYFPSGIBNPFZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(15)11(9)13(16)17-4/h8H,5-7,15H2,1-4H3.
What are the key properties of methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 267.39 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2790920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).