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

C14H19NO3S — CID 2788861

IUPACethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC(C)C2
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-6-5-8(2)7-11(10)19-13(12)15-9(3)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyMMOGJFVKKPVAKG-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.01
Rot. Bonds3

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

ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2788861) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2788861
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)sc2c1CCC(C)C2
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-6-5-8(2)7-11(10)19-13(12)15-9(3)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyMMOGJFVKKPVAKG-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 78262
Thiophene-2
CID 1740847
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2788860
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 736267
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(2-morpholinoacetamido)-, ethyl ester
CID 44008
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
2-Acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 540569
Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 610241
Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756552
Methyl 2-amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 2790920
1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo(b)thiophene-3-carboxylate
CID 2850256

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2788861) is ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(C)=O)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MMOGJFVKKPVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-18-14(17)12-10-6-5-8(2)7-11(10)19-13(12)15-9(3)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2788861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).