4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid

C12H10ClNO2S — CID 115221831

IUPAC4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(Cl)s2)cc1
InChIInChI=1S/C12H10ClNO2S/c13-10-5-6-11(17-10)14-7-8-1-3-9(4-2-8)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyOUCUUPSTRWEXNC-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.71
Rot. Bonds4

About 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid

4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid (PubChem CID 115221831) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid
PubChem CID115221831
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc(Cl)s2)cc1
InChIInChI=1S/C12H10ClNO2S/c13-10-5-6-11(17-10)14-7-8-1-3-9(4-2-8)12(15)16/h1-6,14H,7H2,(H,15,16)
InChIKeyOUCUUPSTRWEXNC-UHFFFAOYSA-N
XLogP3.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(5-chlorothiophen-2-yl)sulfonylamino]methyl]benzoic acid
CID 43235820
2-[(5-chlorothiophen-2-yl)amino]-2-methylpropanoic acid
CID 115127738
4-[(5-chlorothiophen-2-yl)amino]-2,2-dimethylbutanoic acid
CID 115220996
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-[(5-chlorothiophen-2-yl)amino]butan-2-one
CID 115235367

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid (CID 115221831) is 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid?
The InChIKey is OUCUUPSTRWEXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c13-10-5-6-11(17-10)14-7-8-1-3-9(4-2-8)12(15)16/h1-6,14H,7H2,(H,15,16).
What are the key properties of 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid?
4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid has a molecular weight of 267.74 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 115221831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).