3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid

C15H11ClN2O2S — CID 103267146

IUPAC3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(Cl)c2cccnc12
InChIInChI=1S/C15H11ClN2O2S/c16-11-3-4-12(13-10(11)2-1-6-17-13)18-8-9-5-7-21-14(9)15(19)20/h1-7,18H,8H2,(H,19,20)
InChIKeyHAHSOWJPPBODJK-UHFFFAOYSA-N
MW318.79 g/mol
LogP4.26
Rot. Bonds4

About 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid

3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103267146) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103267146
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNc1ccc(Cl)c2cccnc12
InChIInChI=1S/C15H11ClN2O2S/c16-11-3-4-12(13-10(11)2-1-6-17-13)18-8-9-5-7-21-14(9)15(19)20/h1-7,18H,8H2,(H,19,20)
InChIKeyHAHSOWJPPBODJK-UHFFFAOYSA-N
XLogP4.26
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloroquinolin-8-yl)amino]acetic acid
CID 116783965
N-[(3-bromothiophen-2-yl)methyl]-5-chloroquinolin-8-amine
CID 115380155
5-chloro-N-[(2-methylphenyl)methyl]quinolin-8-amine
CID 60928600
5-[[(5-chloroquinolin-8-yl)amino]methyl]furan-3-carboxylic acid
CID 104608662
3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 116783958
3-[[(2-propan-2-yloxy-3-pyridinyl)amino]methyl]thiophene-2-carboxylic acid
CID 103243918
3-[(4-chloro-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103247413
5-chloro-N-[(2,5-difluorophenyl)methyl]quinolin-8-amine
CID 60927464
5-chloro-N-[(2-methoxyphenyl)methyl]quinolin-8-amine
CID 60927659
6-[(5-chloroquinolin-8-yl)amino]hexanoic acid
CID 116784056
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]quinolin-8-amine
CID 54862876

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid (CID 103267146) is 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNc1ccc(Cl)c2cccnc12.
What is the InChIKey of 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HAHSOWJPPBODJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-11-3-4-12(13-10(11)2-1-6-17-13)18-8-9-5-7-21-14(9)15(19)20/h1-7,18H,8H2,(H,19,20).
What are the key properties of 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 318.79 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloroquinolin-8-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103267146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).