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

C12H17NO2S — CID 2788860

IUPACethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCC(C)C2
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
InChIKeyWSOISFMHBFFWRQ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.63
Rot. Bonds2

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

ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2788860) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2788860
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Nameethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(N)sc2c1CCC(C)C2
InChIInChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3
InChIKeyWSOISFMHBFFWRQ-UHFFFAOYSA-N
XLogP2.63
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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,7H-thieno(2,3-c)thiopyran-3-carboxylate
CID 4961635
ethyl 2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 264105
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 736267
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
Ethyl 5-acetyl-2-amino-4-methylthiophene-3-carboxylate
CID 597279
Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 610241
Ethyl 2-amino-5-phenylthiophene-3-carboxylate
CID 638860
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2788860) is ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WSOISFMHBFFWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-3-15-12(14)10-8-5-4-7(2)6-9(8)16-11(10)13/h7H,3-6,13H2,1-2H3.
What are the key properties of ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 239.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2788860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).