ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate

C40H28Br2F2N6O6S2 — CID 155577508

IUPACethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C40H28Br2F2N6O6S2/c1-3-55-39(53)33-29(27-19(41)7-9-21(43)31(27)57-33)37-47-23-15-17(35(45)51)5-11-25(23)49(37)13-14-50-26-12-6-18(36(46)52)16-24(26)48-38(50)30-28-20(42)8-10-22(44)32(28)58-34(30)40(54)56-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,45,51)(H2,46,52)
InChIKeyWICCWLQVRZFESZ-UHFFFAOYSA-N
MW950.64 g/mol
LogP9.20
Rot. Bonds11

About ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate

ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 155577508) has the molecular formula C40H28Br2F2N6O6S2 and a molecular weight of 950.64 g/mol. Its IUPAC name is ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
PubChem CID155577508
Molecular FormulaC40H28Br2F2N6O6S2
Molecular Weight950.64 g/mol
Exact Mass947.98
IUPAC Nameethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C40H28Br2F2N6O6S2/c1-3-55-39(53)33-29(27-19(41)7-9-21(43)31(27)57-33)37-47-23-15-17(35(45)51)5-11-25(23)49(37)13-14-50-26-12-6-18(36(46)52)16-24(26)48-38(50)30-28-20(42)8-10-22(44)32(28)58-34(30)40(54)56-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,45,51)(H2,46,52)
InChIKeyWICCWLQVRZFESZ-UHFFFAOYSA-N
XLogP9.20
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.64
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate (CID 155577508) is ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(Br)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is WICCWLQVRZFESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28Br2F2N6O6S2/c1-3-55-39(53)33-29(27-19(41)7-9-21(43)31(27)57-33)37-47-23-15-17(35(45)51)5-11-25(23)49(37)13-14-50-26-12-6-18(36(46)52)16-24(26)48-38(50)30-28-20(42)8-10-22(44)32(28)58-34(30)40(54)56-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,45,51)(H2,46,52).
What are the key properties of ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate?
ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 950.64 g/mol, XLogP of 9.20, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-[1-[2-[2-(4-bromo-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).