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

C21H23N3O3S — CID 17229420

IUPACethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)C(c2cccs2)n2c1nc1ccccc12
InChIInChI=1S/C21H23N3O3S/c1-3-5-12-23-19(25)17(20(26)27-4-2)18(16-11-8-13-28-16)24-15-10-7-6-9-14(15)22-21(23)24/h6-11,13,17-18H,3-5,12H2,1-2H3
InChIKeyPHISWMAAZANMPA-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.01
Rot. Bonds6

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

ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 17229420) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID17229420
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)C(C(=O)OCC)C(c2cccs2)n2c1nc1ccccc12
InChIInChI=1S/C21H23N3O3S/c1-3-5-12-23-19(25)17(20(26)27-4-2)18(16-11-8-13-28-16)24-15-10-7-6-9-14(15)22-21(23)24/h6-11,13,17-18H,3-5,12H2,1-2H3
InChIKeyPHISWMAAZANMPA-UHFFFAOYSA-N
XLogP4.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160840
ethyl (3R,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110843
ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110842
ethyl (3S,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160269
ethyl (3R,4S)-4-(3-methylthiophen-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29160272
ethyl 1-butyl-2-oxo-4-pyridin-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 16653654
ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110685
ethyl (3S,4R)-1-butyl-4-naphthalen-1-yl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110827
ethyl (3R,4R)-1-butyl-4-(4-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29103927
ethyl (3R,4S)-4-(furan-2-yl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110915
ethyl (3S,4S)-4-(4-methoxyphenyl)-2-oxo-1-pentyl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110900
ethyl (3R,4S)-4-(3-bromophenyl)-1-butyl-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110634

Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 17229420) is ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)C(C(=O)OCC)C(c2cccs2)n2c1nc1ccccc12.
What is the InChIKey of ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is PHISWMAAZANMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-3-5-12-23-19(25)17(20(26)27-4-2)18(16-11-8-13-28-16)24-15-10-7-6-9-14(15)22-21(23)24/h6-11,13,17-18H,3-5,12H2,1-2H3.
What are the key properties of ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2-oxo-4-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 17229420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).