2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid

C15H15NO4S — CID 82886489

IUPAC2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H15NO4S/c17-15(18)6-11-2-3-12(21-11)8-16-7-10-1-4-13-14(5-10)20-9-19-13/h1-5,16H,6-9H2,(H,17,18)
InChIKeyZYNRSQLJSSQQQQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.39
Rot. Bonds6

About 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82886489) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82886489
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C15H15NO4S/c17-15(18)6-11-2-3-12(21-11)8-16-7-10-1-4-13-14(5-10)20-9-19-13/h1-5,16H,6-9H2,(H,17,18)
InChIKeyZYNRSQLJSSQQQQ-UHFFFAOYSA-N
XLogP2.39
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675347
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
CID 33410803
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid (CID 82886489) is 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is ZYNRSQLJSSQQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-15(18)6-11-2-3-12(21-11)8-16-7-10-1-4-13-14(5-10)20-9-19-13/h1-5,16H,6-9H2,(H,17,18).
What are the key properties of 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).