3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

C12H12N2O2S — CID 114286469

IUPAC3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
SMILESCc1csc(CNc2cnccc2C(=O)O)c1
InChIInChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
InChIKeyCXLKBDJGFBROEI-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.76
Rot. Bonds4

About 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid

3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid (PubChem CID 114286469) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
PubChem CID114286469
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
SMILESCc1csc(CNc2cnccc2C(=O)O)c1
InChIInChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
InChIKeyCXLKBDJGFBROEI-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244388
3-[(2-methyl-1-benzofuran-6-yl)methylamino]pyridine-4-carboxylic acid
CID 134252737
3-(1,2-oxazol-3-ylmethylamino)pyridine-4-carboxylic acid
CID 114288825
4-[(4-bromothiophen-2-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 114244409
3-[[2-(ethylamino)-2-oxoethyl]amino]pyridine-4-carboxylic acid
CID 105062601
3-[(4-bromothiophen-2-yl)methylamino]-2-methylbenzoic acid
CID 43737378
3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
CID 77105912
2-[(4-bromothiophen-2-yl)methylamino]-4-methoxybenzoic acid
CID 81308582
4-[(5-bromothiophen-2-yl)methylamino]pyridine-3-carboxylic acid
CID 81244300
4-methyl-N-[(4-thiophen-2-ylthiophen-2-yl)methyl]pyridin-3-amine
CID 63329419
3-[[(Z,2Z)-2-(1-hydroxyethylidene)pent-3-enyl]amino]pyridine-4-carboxylic acid
CID 144656393
3-trimethylsilylpyridine-4-carboxylic acid
CID 14673408

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid (CID 114286469) is 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid is Cc1csc(CNc2cnccc2C(=O)O)c1.
What is the InChIKey of 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
The InChIKey is CXLKBDJGFBROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid?
3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 114286469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).