3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid

C14H14ClNO2S — CID 24825493

IUPAC3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C14H14ClNO2S/c15-13-7-6-12(19-13)9-16-11-4-1-10(2-5-11)3-8-14(17)18/h1-2,4-7,16H,3,8-9H2,(H,17,18)
InChIKeyJQMBEYRWTAAUJJ-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.03
Rot. Bonds6

About 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid

3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid (PubChem CID 24825493) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid
PubChem CID24825493
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C14H14ClNO2S/c15-13-7-6-12(19-13)9-16-11-4-1-10(2-5-11)3-8-14(17)18/h1-2,4-7,16H,3,8-9H2,(H,17,18)
InChIKeyJQMBEYRWTAAUJJ-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

{4-[(Thiophen-2-ylacetyl)amino]phenyl}acetic acid
CID 4652743
3-[[4-(Diethylamino)phenyl]methylamino]-3-thiophen-2-ylpropanoic acid
CID 5063717
2-[[4-(5-Chlorothiophen-2-yl)-2-fluorophenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 68838930
2-[[4-(5-Chlorothiophen-2-yl)phenyl]-fluorocarbamoyl]cyclopentene-1-carboxylic acid
CID 87595481
2-[5-(2-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]acetic acid
CID 123380798
5-[(5-Chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43727814
3-[(5-Chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid
CID 43728035
4-[1-(5-Chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
CID 62709832
4-[(5-Chlorothiophen-2-yl)methylamino]-3-fluorobenzoic acid
CID 64304928
4-[(5-Chlorothiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79841062
5-[(5-Chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 81529830
2-[5-[[2-(Trifluoromethyl)anilino]methyl]thiophen-2-yl]acetic acid
CID 82886249

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid (CID 24825493) is 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2ccc(Cl)s2)cc1.
What is the InChIKey of 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid?
The InChIKey is JQMBEYRWTAAUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c15-13-7-6-12(19-13)9-16-11-4-1-10(2-5-11)3-8-14(17)18/h1-2,4-7,16H,3,8-9H2,(H,17,18).
What are the key properties of 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid?
3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid has a molecular weight of 295.79 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).