ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate

C21H17BrFN3O4S — CID 155577428

IUPACethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OCC)c(C(N)=O)ccc2[nH]1
InChIInChI=1S/C21H17BrFN3O4S/c1-3-29-16-9(19(24)27)5-8-12-15(16)26-20(25-12)14-13-10(22)6-7-11(23)17(13)31-18(14)21(28)30-4-2/h5-8H,3-4H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyUSLRILFOBWCAOU-UHFFFAOYSA-N
MW506.35 g/mol
LogP5.02
Rot. Bonds6

About ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate

ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 155577428) has the molecular formula C21H17BrFN3O4S and a molecular weight of 506.35 g/mol. Its IUPAC name is ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID155577428
Molecular FormulaC21H17BrFN3O4S
Molecular Weight506.35 g/mol
Exact Mass505.01
IUPAC Nameethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OCC)c(C(N)=O)ccc2[nH]1
InChIInChI=1S/C21H17BrFN3O4S/c1-3-29-16-9(19(24)27)5-8-12-15(16)26-20(25-12)14-13-10(22)6-7-11(23)17(13)31-18(14)21(28)30-4-2/h5-8H,3-4H2,1-2H3,(H2,24,27)(H,25,26)
InChIKeyUSLRILFOBWCAOU-UHFFFAOYSA-N
XLogP5.02
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.35
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate (CID 155577428) is ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2c(OCC)c(C(N)=O)ccc2[nH]1.
What is the InChIKey of ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is USLRILFOBWCAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN3O4S/c1-3-29-16-9(19(24)27)5-8-12-15(16)26-20(25-12)14-13-10(22)6-7-11(23)17(13)31-18(14)21(28)30-4-2/h5-8H,3-4H2,1-2H3,(H2,24,27)(H,25,26).
What are the key properties of ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate?
ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 506.35 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-(5-carbamoyl-4-ethoxy-1H-benzimidazol-2-yl)-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).