6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C13H15NO5S — CID 58954553

IUPAC6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCC1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIInChI=1S/C13H15NO5S/c1-2-6-3-4-7-8(5-6)20-11(9(7)12(16)17)14-10(15)13(18)19/h6H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyQCCJFKGDTXWONA-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.98
Rot. Bonds3

About 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 58954553) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID58954553
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCCC1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1
InChIInChI=1S/C13H15NO5S/c1-2-6-3-4-7-8(5-6)20-11(9(7)12(16)17)14-10(15)13(18)19/h6H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyQCCJFKGDTXWONA-UHFFFAOYSA-N
XLogP1.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (6S)-6-ethyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538806
(6S)-2-(2,2-dimethylpropanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40585115
(1S,6S)-6-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522723
(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
trans-(1S,2S)-2-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11895296
2-[2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27518420
cis-(1S,2R)-2-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 11895293
(1R,2S,3R,4R)-3-[[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18555804
(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 58954553) is 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is CCC1CCc2c(sc(NC(=O)C(=O)O)c2C(=O)O)C1.
What is the InChIKey of 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is QCCJFKGDTXWONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-2-6-3-4-7-8(5-6)20-11(9(7)12(16)17)14-10(15)13(18)19/h6H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(oxaloamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 58954553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).