ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C18H14F3N3O2S — CID 155531757

IUPACethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1cccs1
InChIInChI=1S/C18H14F3N3O2S/c1-2-26-16(25)13-14(12-8-5-9-27-12)24-11-7-4-3-6-10(11)22-17(24)23-15(13)18(19,20)21/h3-9,14H,2H2,1H3,(H,22,23)
InChIKeyVKIVOPGDHLRXOT-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.49
Rot. Bonds3

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

ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 155531757) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID155531757
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Nameethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1cccs1
InChIInChI=1S/C18H14F3N3O2S/c1-2-26-16(25)13-14(12-8-5-9-27-12)24-11-7-4-3-6-10(11)22-17(24)23-15(13)18(19,20)21/h3-9,14H,2H2,1H3,(H,22,23)
InChIKeyVKIVOPGDHLRXOT-UHFFFAOYSA-N
XLogP4.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 155531757) is ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Nc2nc3ccccc3n2C1c1cccs1.
What is the InChIKey of ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is VKIVOPGDHLRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-2-26-16(25)13-14(12-8-5-9-27-12)24-11-7-4-3-6-10(11)22-17(24)23-15(13)18(19,20)21/h3-9,14H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 393.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-thiophen-2-yl-2-(trifluoromethyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 155531757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).