[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

C16H15NO5S — CID 2502804

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H15NO5S/c1-9-3-6-14(23-9)16(19)22-10(2)15(18)17-11-4-5-12-13(7-11)21-8-20-12/h3-7,10H,8H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyMMRLARZSXLEYMF-JTQLQIEISA-N
MW333.37 g/mol
LogP2.97
Rot. Bonds4

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (PubChem CID 2502804) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
PubChem CID2502804
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C16H15NO5S/c1-9-3-6-14(23-9)16(19)22-10(2)15(18)17-11-4-5-12-13(7-11)21-8-20-12/h3-7,10H,8H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyMMRLARZSXLEYMF-JTQLQIEISA-N
XLogP2.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502802
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 42982323
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651295
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914925
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42897913

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (CID 2502804) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is MMRLARZSXLEYMF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15NO5S/c1-9-3-6-14(23-9)16(19)22-10(2)15(18)17-11-4-5-12-13(7-11)21-8-20-12/h3-7,10H,8H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).