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

C20H15ClFN3O4S — CID 155577463

IUPACethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2c(OC)c(C(N)=O)ccc2[nH]1
InChIInChI=1S/C20H15ClFN3O4S/c1-3-29-20(27)17-13(12-9(21)5-6-10(22)16(12)30-17)19-24-11-7-4-8(18(23)26)15(28-2)14(11)25-19/h4-7H,3H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyQHJZHDVYPQJPHY-UHFFFAOYSA-N
MW447.88 g/mol
LogP4.52
Rot. Bonds5

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

ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 155577463) has the molecular formula C20H15ClFN3O4S and a molecular weight of 447.88 g/mol. Its IUPAC name is ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID155577463
Molecular FormulaC20H15ClFN3O4S
Molecular Weight447.88 g/mol
Exact Mass447.05
IUPAC Nameethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2c(OC)c(C(N)=O)ccc2[nH]1
InChIInChI=1S/C20H15ClFN3O4S/c1-3-29-20(27)17-13(12-9(21)5-6-10(22)16(12)30-17)19-24-11-7-4-8(18(23)26)15(28-2)14(11)25-19/h4-7H,3H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyQHJZHDVYPQJPHY-UHFFFAOYSA-N
XLogP4.52
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate (CID 155577463) is ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(Cl)c2c1-c1nc2c(OC)c(C(N)=O)ccc2[nH]1.
What is the InChIKey of ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is QHJZHDVYPQJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O4S/c1-3-29-20(27)17-13(12-9(21)5-6-10(22)16(12)30-17)19-24-11-7-4-8(18(23)26)15(28-2)14(11)25-19/h4-7H,3H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-carbamoyl-4-methoxy-1H-benzimidazol-2-yl)-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).