ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate

C17H17N3O4 — CID 108776730

IUPACethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(Nc2nc3ccccc3[nH]2)oc(C)c1C(C)=O
InChIInChI=1S/C17H17N3O4/c1-4-23-16(22)14-13(9(2)21)10(3)24-15(14)20-17-18-11-7-5-6-8-12(11)19-17/h5-8H,4H2,1-3H3,(H2,18,19,20)
InChIKeyVQFWIZZSCILMQT-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.59
Rot. Bonds5

About ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate (PubChem CID 108776730) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate
PubChem CID108776730
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Nameethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(Nc2nc3ccccc3[nH]2)oc(C)c1C(C)=O
InChIInChI=1S/C17H17N3O4/c1-4-23-16(22)14-13(9(2)21)10(3)24-15(14)20-17-18-11-7-5-6-8-12(11)19-17/h5-8H,4H2,1-3H3,(H2,18,19,20)
InChIKeyVQFWIZZSCILMQT-UHFFFAOYSA-N
XLogP3.59
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[(4-acetyl-3-ethoxycarbonyl-5-methylfuran-2-yl)amino]pyridazine-3-carboxylate
CID 108776690
ethyl 4-acetyl-5-methyl-2-(phenylcarbamothioylamino)furan-3-carboxylate
CID 108782925
ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 4809351
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 5-(1H-benzimidazol-2-ylamino)-1-phenylpyrazole-4-carboxylate
CID 108775865
methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-acetyl-5-methyl-2-(4-naphthalen-2-yloxybutanoylamino)furan-3-carboxylate
CID 108763630
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258
ethyl 4-acetyl-2-[(3-fluorobenzoyl)amino]-5-methylfuran-3-carboxylate
CID 108740989
ethyl 2-(2-bromoanilino)-3H-benzimidazole-5-carboxylate
CID 82563178

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate (CID 108776730) is ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate is CCOC(=O)c1c(Nc2nc3ccccc3[nH]2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate?
The InChIKey is VQFWIZZSCILMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-4-23-16(22)14-13(9(2)21)10(3)24-15(14)20-17-18-11-7-5-6-8-12(11)19-17/h5-8H,4H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-(1H-benzimidazol-2-ylamino)-5-methylfuran-3-carboxylate is sourced from PubChem (CID 108776730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).