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Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate

C19H13ClFN3O3S — CID 155577471

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2c(F)cc(C(N)=O)cc2[nH]1
InChIInChI=1S/C19H13ClFN3O3S/c1-2-27-19(26)16-14(13-9(20)4-3-5-12(13)28-16)18-23-11-7-8(17(22)25)6-10(21)15(11)24-18/h3-7H,2H2,1H3,(H2,22,25)(H,23,24)
InChIKeyUFWPGQZKLBKMRQ-UHFFFAOYSA-N
MW417.85 g/mol
LogP4.51
Rot. Bonds4

About Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate

Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 155577471) has the molecular formula C19H13ClFN3O3S and a molecular weight of 417.85 g/mol. Its IUPAC name is ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound NameEthyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID155577471
Molecular FormulaC19H13ClFN3O3S
Molecular Weight417.85 g/mol
Exact Mass417.04
IUPAC Nameethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2c(F)cc(C(N)=O)cc2[nH]1
InChIInChI=1S/C19H13ClFN3O3S/c1-2-27-19(26)16-14(13-9(20)4-3-5-12(13)28-16)18-23-11-7-8(17(22)25)6-10(21)15(11)24-18/h3-7H,2H2,1H3,(H2,22,25)(H,23,24)
InChIKeyUFWPGQZKLBKMRQ-UHFFFAOYSA-N
XLogP4.51
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate (CID 155577471) is ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2c(F)cc(C(N)=O)cc2[nH]1.
What is the InChIKey of Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is UFWPGQZKLBKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3S/c1-2-27-19(26)16-14(13-9(20)4-3-5-12(13)28-16)18-23-11-7-8(17(22)25)6-10(21)15(11)24-18/h3-7H,2H2,1H3,(H2,22,25)(H,23,24).
What are the key properties of Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate?
Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 417.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(6-carbamoyl-4-fluoro-1H-benzimidazol-2-yl)-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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