2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid

C15H16ClNO2S — CID 82894771

IUPAC2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H16ClNO2S/c16-12-3-1-11(2-4-12)7-8-17-10-14-6-5-13(20-14)9-15(18)19/h1-6,17H,7-10H2,(H,18,19)
InChIKeyLIKJFOMXFICLAF-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.36
Rot. Bonds7

About 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894771) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894771
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H16ClNO2S/c16-12-3-1-11(2-4-12)7-8-17-10-14-6-5-13(20-14)9-15(18)19/h1-6,17H,7-10H2,(H,18,19)
InChIKeyLIKJFOMXFICLAF-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 20890227
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophene-2-carbonitrile
CID 115675333
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894251
2-[5-[[(2,5-difluorophenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894885

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid (CID 82894771) is 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is LIKJFOMXFICLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c16-12-3-1-11(2-4-12)7-8-17-10-14-6-5-13(20-14)9-15(18)19/h1-6,17H,7-10H2,(H,18,19).
What are the key properties of 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 309.82 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).