methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate

C17H12N4O3 — CID 87211815

IUPACmethyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate
SMILESC#Cc1cccnc1C(=O)Nc1nc2c(C(=O)OC)cccc2[nH]1
InChIInChI=1S/C17H12N4O3/c1-3-10-6-5-9-18-13(10)15(22)21-17-19-12-8-4-7-11(14(12)20-17)16(23)24-2/h1,4-9H,2H3,(H2,19,20,21,22)
InChIKeyYFTQNZNGVREPLN-UHFFFAOYSA-N
MW320.31 g/mol
LogP1.98
Rot. Bonds3

About methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate

methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate (PubChem CID 87211815) has the molecular formula C17H12N4O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate
PubChem CID87211815
Molecular FormulaC17H12N4O3
Molecular Weight320.31 g/mol
Exact Mass320.09
IUPAC Namemethyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate
SMILESC#Cc1cccnc1C(=O)Nc1nc2c(C(=O)OC)cccc2[nH]1
InChIInChI=1S/C17H12N4O3/c1-3-10-6-5-9-18-13(10)15(22)21-17-19-12-8-4-7-11(14(12)20-17)16(23)24-2/h1,4-9H,2H3,(H2,19,20,21,22)
InChIKeyYFTQNZNGVREPLN-UHFFFAOYSA-N
XLogP1.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-methoxy-3-pyridinyl)-1H-benzimidazole-4-carboxylate
CID 115357602
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(2,4,6-trimethylanilino)-1H-benzimidazole-4-carboxylate
CID 143959536
methyl 2-[(2-phenylcyclopropanecarbonyl)amino]-1H-benzimidazole-4-carboxylate
CID 90331343
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[(2-methyl-1H-benzimidazole-4-carbonyl)amino]benzoate
CID 110701106
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
2-[(3-cyclohexylpyridine-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 67891553
2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate
CID 75397506
methyl 2-bromo-3-ethynylbenzoate
CID 118078006

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate (CID 87211815) is methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate is C#Cc1cccnc1C(=O)Nc1nc2c(C(=O)OC)cccc2[nH]1.
What is the InChIKey of methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate?
The InChIKey is YFTQNZNGVREPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3/c1-3-10-6-5-9-18-13(10)15(22)21-17-19-12-8-4-7-11(14(12)20-17)16(23)24-2/h1,4-9H,2H3,(H2,19,20,21,22).
What are the key properties of methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate?
methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethynylpyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 87211815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).