ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C18H17N3O2S — CID 127033325

IUPACethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccsc1
InChIInChI=1S/C18H17N3O2S/c1-3-23-17(22)15-11(2)19-18-20-13-6-4-5-7-14(13)21(18)16(15)12-8-9-24-10-12/h4-10,16H,3H2,1-2H3,(H,19,20)
InChIKeyFRCVFFDEURQUBC-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.95
Rot. Bonds3

About ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 127033325) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID127033325
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccsc1
InChIInChI=1S/C18H17N3O2S/c1-3-23-17(22)15-11(2)19-18-20-13-6-4-5-7-14(13)21(18)16(15)12-8-9-24-10-12/h4-10,16H,3H2,1-2H3,(H,19,20)
InChIKeyFRCVFFDEURQUBC-UHFFFAOYSA-N
XLogP3.95
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 127033325) is ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccsc1.
What is the InChIKey of ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is FRCVFFDEURQUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-3-23-17(22)15-11(2)19-18-20-13-6-4-5-7-14(13)21(18)16(15)12-8-9-24-10-12/h4-10,16H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-thiophen-3-yl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 127033325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).