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

C13H19NO2S — CID 2850256

IUPACpropan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(N)c2C(=O)OC(C)C)C1
InChIInChI=1S/C13H19NO2S/c1-7(2)16-13(15)11-9-5-4-8(3)6-10(9)17-12(11)14/h7-8H,4-6,14H2,1-3H3
InChIKeyPMEGAOJOWAZQLA-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.02
Rot. Bonds2

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

propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2850256) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2850256
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namepropan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCc2c(sc(N)c2C(=O)OC(C)C)C1
InChIInChI=1S/C13H19NO2S/c1-7(2)16-13(15)11-9-5-4-8(3)6-10(9)17-12(11)14/h7-8H,4-6,14H2,1-3H3
InChIKeyPMEGAOJOWAZQLA-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.02
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
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 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-methyl-4-phenylthiophene-3-carboxylate
CID 693902
Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756552

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2850256) is propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCc2c(sc(N)c2C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is PMEGAOJOWAZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-7(2)16-13(15)11-9-5-4-8(3)6-10(9)17-12(11)14/h7-8H,4-6,14H2,1-3H3.
What are the key properties of propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 253.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2850256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).