[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

C17H17NO5S — CID 2502802

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C17H17NO5S/c1-10-3-6-15(24-10)17(20)23-11(2)16(19)18-12-4-5-13-14(9-12)22-8-7-21-13/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyWIJVRCRSFQGNOI-NSHDSACASA-N
MW347.39 g/mol
LogP3.01
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (PubChem CID 2502802) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
PubChem CID2502802
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C17H17NO5S/c1-10-3-6-15(24-10)17(20)23-11(2)16(19)18-12-4-5-13-14(9-12)22-8-7-21-13/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyWIJVRCRSFQGNOI-NSHDSACASA-N
XLogP3.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030532
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563448
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 42982323
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502856
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 42969174
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792196
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2548709
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566183
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (CID 2502802) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is WIJVRCRSFQGNOI-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO5S/c1-10-3-6-15(24-10)17(20)23-11(2)16(19)18-12-4-5-13-14(9-12)22-8-7-21-13/h3-6,9,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).