ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate

C15H15N3O2S — CID 82564599

IUPACethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCc3cccs3)[nH]c2c1
InChIInChI=1S/C15H15N3O2S/c1-2-20-14(19)10-5-6-12-13(8-10)18-15(17-12)16-9-11-4-3-7-21-11/h3-8H,2,9H2,1H3,(H2,16,17,18)
InChIKeyCGFXVVLADBJERX-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.41
Rot. Bonds5

About ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate

ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate (PubChem CID 82564599) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
PubChem CID82564599
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Nameethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCc3cccs3)[nH]c2c1
InChIInChI=1S/C15H15N3O2S/c1-2-20-14(19)10-5-6-12-13(8-10)18-15(17-12)16-9-11-4-3-7-21-11/h3-8H,2,9H2,1H3,(H2,16,17,18)
InChIKeyCGFXVVLADBJERX-UHFFFAOYSA-N
XLogP3.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
2-[(6-ethoxycarbonyl-1H-benzimidazol-2-yl)amino]propanoic acid
CID 82563190
ethyl 2-(2,6-difluoroanilino)-3H-benzimidazole-5-carboxylate
CID 82563145
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
ethyl 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991232
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
2-methyl-N-(thiophen-2-ylmethyl)-3H-benzimidazol-5-amine
CID 43746402
ethyl 2-[(6-methyl-1H-benzimidazol-2-yl)amino]acetate
CID 82562533
ethyl 2-(3-nitroanilino)-3H-benzimidazole-5-carboxylate
CID 82563148
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate (CID 82564599) is ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NCc3cccs3)[nH]c2c1.
What is the InChIKey of ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate?
The InChIKey is CGFXVVLADBJERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-2-20-14(19)10-5-6-12-13(8-10)18-15(17-12)16-9-11-4-3-7-21-11/h3-8H,2,9H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate?
ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(thiophen-2-ylmethylamino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 82564599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).