ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate

C42H34F2N6O8S2 — CID 155577488

IUPACethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(OC)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H34F2N6O8S2/c1-5-57-41(53)35-31(29-27(55-3)13-9-21(43)33(29)59-35)39-47-23-17-19(37(45)51)7-11-25(23)49(39)15-16-50-26-12-8-20(38(46)52)18-24(26)48-40(50)32-30-28(56-4)14-10-22(44)34(30)60-36(32)42(54)58-6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H2,45,51)(H2,46,52)
InChIKeyBZIVRTNAZWXNBA-UHFFFAOYSA-N
MW852.90 g/mol
LogP7.70
Rot. Bonds13

About ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate

ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 155577488) has the molecular formula C42H34F2N6O8S2 and a molecular weight of 852.90 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
PubChem CID155577488
Molecular FormulaC42H34F2N6O8S2
Molecular Weight852.90 g/mol
Exact Mass852.18
IUPAC Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(F)ccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(OC)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H34F2N6O8S2/c1-5-57-41(53)35-31(29-27(55-3)13-9-21(43)33(29)59-35)39-47-23-17-19(37(45)51)7-11-25(23)49(39)15-16-50-26-12-8-20(38(46)52)18-24(26)48-40(50)32-30-28(56-4)14-10-22(44)34(30)60-36(32)42(54)58-6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H2,45,51)(H2,46,52)
InChIKeyBZIVRTNAZWXNBA-UHFFFAOYSA-N
XLogP7.70
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.90
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate (CID 155577488) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(F)ccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3c(F)ccc(OC)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is BZIVRTNAZWXNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F2N6O8S2/c1-5-57-41(53)35-31(29-27(55-3)13-9-21(43)33(29)59-35)39-47-23-17-19(37(45)51)7-11-25(23)49(39)15-16-50-26-12-8-20(38(46)52)18-24(26)48-40(50)32-30-28(56-4)14-10-22(44)34(30)60-36(32)42(54)58-6-2/h7-14,17-18H,5-6,15-16H2,1-4H3,(H2,45,51)(H2,46,52).
What are the key properties of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 852.90 g/mol, XLogP of 7.70, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).