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

C13H16N2O4S — CID 7835278

IUPAC[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H](OC(=O)c1csc2c1CCCC2)C(=O)NC(N)=O
InChIInChI=1S/C13H16N2O4S/c1-7(11(16)15-13(14)18)19-12(17)9-6-20-10-5-3-2-4-8(9)10/h6-7H,2-5H2,1H3,(H3,14,15,16,18)/t7-/m0/s1
InChIKeyLMLMOGNNDVKSKK-ZETCQYMHSA-N
MW296.35 g/mol
LogP1.37
Rot. Bonds3

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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7835278) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7835278
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESC[C@H](OC(=O)c1csc2c1CCCC2)C(=O)NC(N)=O
InChIInChI=1S/C13H16N2O4S/c1-7(11(16)15-13(14)18)19-12(17)9-6-20-10-5-3-2-4-8(9)10/h6-7H,2-5H2,1H3,(H3,14,15,16,18)/t7-/m0/s1
InChIKeyLMLMOGNNDVKSKK-ZETCQYMHSA-N
XLogP1.37
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835302
[(2R)-1-amino-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835295
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987711
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55422104
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830679
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835273
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835308
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46623429
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835239
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987763
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987717

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7835278) is [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C[C@H](OC(=O)c1csc2c1CCCC2)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LMLMOGNNDVKSKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7(11(16)15-13(14)18)19-12(17)9-6-20-10-5-3-2-4-8(9)10/h6-7H,2-5H2,1H3,(H3,14,15,16,18)/t7-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7835278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).