ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C22H25N3O3S — CID 29110842

IUPACethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2sccc2C)n2c1nc1ccccc12
InChIInChI=1S/C22H25N3O3S/c1-4-6-12-24-20(26)17(21(27)28-5-2)18(19-14(3)11-13-29-19)25-16-10-8-7-9-15(16)23-22(24)25/h7-11,13,17-18H,4-6,12H2,1-3H3/t17-,18+/m0/s1
InChIKeyLMTPCQPPPCIYRF-ZWKOTPCHSA-N
MW411.53 g/mol
LogP4.32
Rot. Bonds6

About ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110842) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
PubChem CID29110842
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
SMILESCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2sccc2C)n2c1nc1ccccc12
InChIInChI=1S/C22H25N3O3S/c1-4-6-12-24-20(26)17(21(27)28-5-2)18(19-14(3)11-13-29-19)25-16-10-8-7-9-15(16)23-22(24)25/h7-11,13,17-18H,4-6,12H2,1-3H3/t17-,18+/m0/s1
InChIKeyLMTPCQPPPCIYRF-ZWKOTPCHSA-N
XLogP4.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.32
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-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110843
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-thiophen-2-yl-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17229420
ethyl (3S,4R)-1-butyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110685
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-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
ethyl (3S,4S)-1-butyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 29110668

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110842) is ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2sccc2C)n2c1nc1ccccc12.
What is the InChIKey of ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
The InChIKey is LMTPCQPPPCIYRF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-6-12-24-20(26)17(21(27)28-5-2)18(19-14(3)11-13-29-19)25-16-10-8-7-9-15(16)23-22(24)25/h7-11,13,17-18H,4-6,12H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?
ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-butyl-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).