2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid

C12H17NO3S — CID 82894664

IUPAC2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC(O)C2CC2)s1
InChIInChI=1S/C12H17NO3S/c14-11(8-1-2-8)7-13-6-10-4-3-9(17-10)5-12(15)16/h3-4,8,11,13-14H,1-2,5-7H2,(H,15,16)
InChIKeyRCTBBERYPUISIQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.24
Rot. Bonds7

About 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894664) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894664
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCC(O)C2CC2)s1
InChIInChI=1S/C12H17NO3S/c14-11(8-1-2-8)7-13-6-10-4-3-9(17-10)5-12(15)16/h3-4,8,11,13-14H,1-2,5-7H2,(H,15,16)
InChIKeyRCTBBERYPUISIQ-UHFFFAOYSA-N
XLogP1.24
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]phenyl]acetic acid
CID 103251531
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
2-[(5-chlorothiophen-2-yl)methylamino]-1-cyclopentylethanol
CID 111425399
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[[(1R)-1-cyclohexylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82887623
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
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
2-[5-[[(2,5-difluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894885
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
2-[5-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 106023950

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid (CID 82894664) is 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCC(O)C2CC2)s1.
What is the InChIKey of 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is RCTBBERYPUISIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-11(8-1-2-8)7-13-6-10-4-3-9(17-10)5-12(15)16/h3-4,8,11,13-14H,1-2,5-7H2,(H,15,16).
What are the key properties of 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 255.34 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).