2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C13H19NO4S — CID 107386051

IUPAC2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC1(C)OCC(CNCc2ccc(CC(=O)O)s2)O1
InChIInChI=1S/C13H19NO4S/c1-13(2)17-8-9(18-13)6-14-7-11-4-3-10(19-11)5-12(15)16/h3-4,9,14H,5-8H2,1-2H3,(H,15,16)
InChIKeyIYBUHOBFCCMJMY-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.62
Rot. Bonds6

About 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 107386051) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID107386051
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC1(C)OCC(CNCc2ccc(CC(=O)O)s2)O1
InChIInChI=1S/C13H19NO4S/c1-13(2)17-8-9(18-13)6-14-7-11-4-3-10(19-11)5-12(15)16/h3-4,9,14H,5-8H2,1-2H3,(H,15,16)
InChIKeyIYBUHOBFCCMJMY-UHFFFAOYSA-N
XLogP1.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[2-(2,2,2-Trifluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894372
Methyl 2-[5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate
CID 82894443
Methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate
CID 103083079
Methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
CID 103920555
2-[5-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 105905455
Methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
CID 113352470
2-[5-[[(3,3,3-Trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 114093118
2-[5-[[(3,3-Difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 114093279
3-(1,4-Dioxaspiro[4.5]decan-8-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727731
3-[(2-Methoxycyclohexyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43787531
Ethyl 2-(5-ethylthiophen-2-yl)-2-(propylamino)acetate
CID 55062266
Ethyl 2-(cyclopentylamino)-2-(5-ethylthiophen-2-yl)acetate
CID 55062412

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 107386051) is 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is CC1(C)OCC(CNCc2ccc(CC(=O)O)s2)O1.
What is the InChIKey of 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is IYBUHOBFCCMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2)17-8-9(18-13)6-14-7-11-4-3-10(19-11)5-12(15)16/h3-4,9,14H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 107386051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).