methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate

C13H13ClN2O2S — CID 90839890

IUPACmethyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2cccs2)c1C
InChIInChI=1S/C13H13ClN2O2S/c1-8-10(15-7-9-4-3-5-19-9)6-11(14)16-12(8)13(17)18-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyRICGPTJMADTHKX-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.50
Rot. Bonds4

About methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate

methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate (PubChem CID 90839890) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate
PubChem CID90839890
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Namemethyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)cc(NCc2cccs2)c1C
InChIInChI=1S/C13H13ClN2O2S/c1-8-10(15-7-9-4-3-5-19-9)6-11(14)16-12(8)13(17)18-2/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyRICGPTJMADTHKX-UHFFFAOYSA-N
XLogP3.50
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170643760
2-(aminomethyl)-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 155066343
ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991232
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
2-[(1S)-1-aminoethyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
CID 162390915
methyl 3-bromo-6-chloro-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxylate
CID 87341700
2-methoxy-4-methyl-N-(thiophen-2-ylmethyl)aniline
CID 60932472
methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate
CID 87340428
6-methoxy-2-methyl-N-(thiophen-2-ylmethyl)pyridin-3-amine
CID 115748960
methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate
CID 87342361
methyl 4-methyl-6-(2-thiophen-2-ylethylamino)pyrimidine-2-carboxylate
CID 66287228
(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride
CID 162391090

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate (CID 90839890) is methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate is COC(=O)c1nc(Cl)cc(NCc2cccs2)c1C.
What is the InChIKey of methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate?
The InChIKey is RICGPTJMADTHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8-10(15-7-9-4-3-5-19-9)6-11(14)16-12(8)13(17)18-2/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate?
methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-methyl-4-(thiophen-2-ylmethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 90839890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).