ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate

C22H22N4O3S — CID 168991306

IUPACethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cnc3cc(C)c(OC)cc32)nc1NCc1cccs1
InChIInChI=1S/C22H22N4O3S/c1-4-29-22(27)16-7-8-20(25-21(16)23-12-15-6-5-9-30-15)26-13-24-17-10-14(2)19(28-3)11-18(17)26/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKeyUYPGLAYZQAZXEC-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.59
Rot. Bonds7

About ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate

ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate (PubChem CID 168991306) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
PubChem CID168991306
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Nameethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2cnc3cc(C)c(OC)cc32)nc1NCc1cccs1
InChIInChI=1S/C22H22N4O3S/c1-4-29-22(27)16-7-8-20(25-21(16)23-12-15-6-5-9-30-15)26-13-24-17-10-14(2)19(28-3)11-18(17)26/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKeyUYPGLAYZQAZXEC-UHFFFAOYSA-N
XLogP4.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate (CID 168991306) is ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(-n2cnc3cc(C)c(OC)cc32)nc1NCc1cccs1.
What is the InChIKey of ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
The InChIKey is UYPGLAYZQAZXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-4-29-22(27)16-7-8-20(25-21(16)23-12-15-6-5-9-30-15)26-13-24-17-10-14(2)19(28-3)11-18(17)26/h5-11,13H,4,12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate?
ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(6-methoxy-5-methylbenzimidazol-1-yl)-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 168991306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).