3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid

C18H19NO5S — CID 119191114

IUPAC3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H19NO5S/c1-2-19(8-7-17(20)21)18(22)16-6-5-15(25-16)12-3-4-13-14(11-12)24-10-9-23-13/h3-6,11H,2,7-10H2,1H3,(H,20,21)
InChIKeyUDHIXPWCEBGABQ-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.12
Rot. Bonds6

About 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid

3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid (PubChem CID 119191114) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid
PubChem CID119191114
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H19NO5S/c1-2-19(8-7-17(20)21)18(22)16-6-5-15(25-16)12-3-4-13-14(11-12)24-10-9-23-13/h3-6,11H,2,7-10H2,1H3,(H,20,21)
InChIKeyUDHIXPWCEBGABQ-UHFFFAOYSA-N
XLogP3.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid (CID 119191114) is 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid?
The InChIKey is UDHIXPWCEBGABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-2-19(8-7-17(20)21)18(22)16-6-5-15(25-16)12-3-4-13-14(11-12)24-10-9-23-13/h3-6,11H,2,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid?
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 119191114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).