ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate

C21H16N2O3S — CID 12018432

IUPACethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cccs3)cc12
InChIInChI=1S/C21H16N2O3S/c1-2-26-21(25)15-11-18(20(24)14-7-4-3-5-8-14)23-13-22-16(12-17(15)23)19-9-6-10-27-19/h3-13H,2H2,1H3
InChIKeyGNGJJVOVCLTWSO-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.47
Rot. Bonds5

About ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate

ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 12018432) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID12018432
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Nameethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cccs3)cc12
InChIInChI=1S/C21H16N2O3S/c1-2-26-21(25)15-11-18(20(24)14-7-4-3-5-8-14)23-13-22-16(12-17(15)23)19-9-6-10-27-19/h3-13H,2H2,1H3
InChIKeyGNGJJVOVCLTWSO-UHFFFAOYSA-N
XLogP4.47
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-(thiophene-2-carbonyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4160728
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl 3-(furan-2-yl)-7-[4-(trifluoromethyl)benzoyl]pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4153674
ethyl 5-benzoyl-1-methylpyrrolo[1,2-a]imidazole-7-carboxylate
CID 44720421
ethyl 3-(2,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4180564
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4104333
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 12018432) is ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cccs3)cc12.
What is the InChIKey of ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is GNGJJVOVCLTWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-2-26-21(25)15-11-18(20(24)14-7-4-3-5-8-14)23-13-22-16(12-17(15)23)19-9-6-10-27-19/h3-13H,2H2,1H3.
What are the key properties of ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 12018432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).