[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23NO4S — CID 8987740

IUPAC[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1csc2c1CCCC2
InChIInChI=1S/C20H23NO4S/c1-3-24-17-10-6-5-9-16(17)21-19(22)13(2)25-20(23)15-12-26-18-11-7-4-8-14(15)18/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyKYGFFLTXXQVJPK-CYBMUJFWSA-N
MW373.47 g/mol
LogP4.21
Rot. Bonds6

About [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8987740) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8987740
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1csc2c1CCCC2
InChIInChI=1S/C20H23NO4S/c1-3-24-17-10-6-5-9-16(17)21-19(22)13(2)25-20(23)15-12-26-18-11-7-4-8-14(15)18/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyKYGFFLTXXQVJPK-CYBMUJFWSA-N
XLogP4.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23999658
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987763
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987717
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55320752
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835278

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8987740) is [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccccc1NC(=O)[C@@H](C)OC(=O)c1csc2c1CCCC2.
What is the InChIKey of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KYGFFLTXXQVJPK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-24-17-10-6-5-9-16(17)21-19(22)13(2)25-20(23)15-12-26-18-11-7-4-8-14(15)18/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8987740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).