5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid

C13H13ClN2O2S — CID 123741284

IUPAC5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)O)s1)c1cncc(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-2-16(10-5-9(14)6-15-7-10)8-11-3-4-12(19-11)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyMHBFCRAHAJUWON-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.52
Rot. Bonds5

About 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid

5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 123741284) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID123741284
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)O)s1)c1cncc(Cl)c1
InChIInChI=1S/C13H13ClN2O2S/c1-2-16(10-5-9(14)6-15-7-10)8-11-3-4-12(19-11)13(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyMHBFCRAHAJUWON-UHFFFAOYSA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid (CID 123741284) is 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid is CCN(Cc1ccc(C(=O)O)s1)c1cncc(Cl)c1.
What is the InChIKey of 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MHBFCRAHAJUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-16(10-5-9(14)6-15-7-10)8-11-3-4-12(19-11)13(17)18/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 296.78 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 123741284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).