2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C13H19NO4S — CID 82886529

IUPAC2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC2(O)CCOCC2)s1
InChIInChI=1S/C13H19NO4S/c15-12(16)7-10-1-2-11(19-10)8-14-9-13(17)3-5-18-6-4-13/h1-2,14,17H,3-9H2,(H,15,16)
InChIKeyBAMAQCDOGRJTGB-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.01
Rot. Bonds6

About 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82886529) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82886529
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC2(O)CCOCC2)s1
InChIInChI=1S/C13H19NO4S/c15-12(16)7-10-1-2-11(19-10)8-14-9-13(17)3-5-18-6-4-13/h1-2,14,17H,3-9H2,(H,15,16)
InChIKeyBAMAQCDOGRJTGB-UHFFFAOYSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(4-hydroxyoxan-4-yl)methylamino]methyl]phenyl]acetic acid
CID 103257030
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106102577
methyl 2-[5-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887983
4-[(thiophen-2-ylmethylamino)methyl]oxan-4-ol
CID 78928808
4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol
CID 110935700
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
methyl 2-[5-[[(3-methoxyoxolan-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 104721681
4-[[(4-bromothiophen-2-yl)methylamino]methyl]oxan-4-ol
CID 78928753
4-[(pyridin-4-ylmethylamino)methyl]oxan-4-ol
CID 78928948
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 82886529) is 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCC2(O)CCOCC2)s1.
What is the InChIKey of 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is BAMAQCDOGRJTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c15-12(16)7-10-1-2-11(19-10)8-14-9-13(17)3-5-18-6-4-13/h1-2,14,17H,3-9H2,(H,15,16).
What are the key properties of 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 285.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).