2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid

C15H23NO4S — CID 90317437

IUPAC2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid
SMILESCCS1(CC)C(N)=C(C(=O)O)C2=C1CC(C)(C(=O)O)CC2
InChIInChI=1S/C15H23NO4S/c1-4-21(5-2)10-8-15(3,14(19)20)7-6-9(10)11(12(21)16)13(17)18/h4-8,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQXHHOWJNKMVIJM-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.63
Rot. Bonds4

About 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid

2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid (PubChem CID 90317437) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid
PubChem CID90317437
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid
SMILESCCS1(CC)C(N)=C(C(=O)O)C2=C1CC(C)(C(=O)O)CC2
InChIInChI=1S/C15H23NO4S/c1-4-21(5-2)10-8-15(3,14(19)20)7-6-9(10)11(12(21)16)13(17)18/h4-8,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyQXHHOWJNKMVIJM-UHFFFAOYSA-N
XLogP2.63
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-amino-3-methylpiperidine-3-carboxylic acid
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4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
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1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4-methylpiperidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid?
The IUPAC name of 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid (CID 90317437) is 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid?
The canonical SMILES for 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid is CCS1(CC)C(N)=C(C(=O)O)C2=C1CC(C)(C(=O)O)CC2.
What is the InChIKey of 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid?
The InChIKey is QXHHOWJNKMVIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-21(5-2)10-8-15(3,14(19)20)7-6-9(10)11(12(21)16)13(17)18/h4-8,16H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid?
2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1-diethyl-6-methyl-5,7-dihydro-4H-1-benzothiophene-3,6-dicarboxylic acid is sourced from PubChem (CID 90317437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).