5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

C14H14ClNO2S — CID 103242506

IUPAC5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)s1)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClNO2S/c1-9(10-3-2-4-11(15)7-10)16-8-12-5-6-13(19-12)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyPRRRRHWYIINKLJ-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.95
Rot. Bonds5

About 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103242506) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103242506
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)s1)c1cccc(Cl)c1
InChIInChI=1S/C14H14ClNO2S/c1-9(10-3-2-4-11(15)7-10)16-8-12-5-6-13(19-12)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyPRRRRHWYIINKLJ-UHFFFAOYSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103256955
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
(1S)-1-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 28649499
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]pyridine-2-carboxylic acid
CID 106904845
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
N-[3-[1-[(5-chlorothiophen-2-yl)methylamino]ethyl]phenyl]acetamide
CID 43096448

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 103242506) is 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is CC(NCc1ccc(C(=O)O)s1)c1cccc(Cl)c1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is PRRRRHWYIINKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9(10-3-2-4-11(15)7-10)16-8-12-5-6-13(19-12)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18).
What are the key properties of 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 295.79 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103242506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).