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

C42H36F2N6O8S2 — CID 167247307

IUPACethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-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/C42H36F2N6O8S2/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/h7-14,17-18,41,53H,5-6,15-16H2,1-4H3,(H2,45,51)(H2,46,52)
InChIKeyWXEFYLAPJRTBCS-UHFFFAOYSA-N
MW854.91 g/mol
LogP7.55
Rot. Bonds14

About ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-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 167247307) has the molecular formula C42H36F2N6O8S2 and a molecular weight of 854.91 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-7-fluoro-4-methoxy-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate
PubChem CID167247307
Molecular FormulaC42H36F2N6O8S2
Molecular Weight854.91 g/mol
Exact Mass854.20
IUPAC Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-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/C42H36F2N6O8S2/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/h7-14,17-18,41,53H,5-6,15-16H2,1-4H3,(H2,45,51)(H2,46,52)
InChIKeyWXEFYLAPJRTBCS-UHFFFAOYSA-N
XLogP7.55
TPSA196.04 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.91
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-7-fluoro-4-methoxy-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylate (CID 167247307) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-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 WXEFYLAPJRTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F2N6O8S2/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/h7-14,17-18,41,53H,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-[ethoxy(hydroxy)methyl]-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-[ethoxy(hydroxy)methyl]-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 854.91 g/mol, XLogP of 7.55, 14 rotatable bonds, 3 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-[ethoxy(hydroxy)methyl]-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 167247307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).