[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate

C18H19NO5S — CID 42982323

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C18H19NO5S/c1-4-12-7-16(25-11(12)3)18(21)24-10(2)17(20)19-13-5-6-14-15(8-13)23-9-22-14/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyYIEIIFCTVYQTMG-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.53
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate (PubChem CID 42982323) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
PubChem CID42982323
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
SMILESCCc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C18H19NO5S/c1-4-12-7-16(25-11(12)3)18(21)24-10(2)17(20)19-13-5-6-14-15(8-13)23-9-22-14/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyYIEIIFCTVYQTMG-UHFFFAOYSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651295
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801013
[(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] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 6914925
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
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
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695427

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate (CID 42982323) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate is CCc1cc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)OCO3)sc1C.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
The InChIKey is YIEIIFCTVYQTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-4-12-7-16(25-11(12)3)18(21)24-10(2)17(20)19-13-5-6-14-15(8-13)23-9-22-14/h5-8,10H,4,9H2,1-3H3,(H,19,20).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-ethyl-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 42982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).