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

C42H36N6O8S2 — CID 155577534

IUPACethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(OC)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H36N6O8S2/c1-5-55-41(51)35-33(31-27(53-3)9-7-11-29(31)57-35)39-45-23-19-21(37(43)49)13-15-25(23)47(39)17-18-48-26-16-14-22(38(44)50)20-24(26)46-40(48)34-32-28(54-4)10-8-12-30(32)58-36(34)42(52)56-6-2/h7-16,19-20H,5-6,17-18H2,1-4H3,(H2,43,49)(H2,44,50)
InChIKeyLGGPPKLNIXSPAH-UHFFFAOYSA-N
MW816.92 g/mol
LogP7.42
Rot. Bonds13

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

ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate (PubChem CID 155577534) has the molecular formula C42H36N6O8S2 and a molecular weight of 816.92 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate
PubChem CID155577534
Molecular FormulaC42H36N6O8S2
Molecular Weight816.92 g/mol
Exact Mass816.20
IUPAC Nameethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(OC)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H36N6O8S2/c1-5-55-41(51)35-33(31-27(53-3)9-7-11-29(31)57-35)39-45-23-19-21(37(43)49)13-15-25(23)47(39)17-18-48-26-16-14-22(38(44)50)20-24(26)46-40(48)34-32-28(54-4)10-8-12-30(32)58-36(34)42(52)56-6-2/h7-16,19-20H,5-6,17-18H2,1-4H3,(H2,43,49)(H2,44,50)
InChIKeyLGGPPKLNIXSPAH-UHFFFAOYSA-N
XLogP7.42
TPSA192.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.92
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-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-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate (CID 155577534) is ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(OC)c2c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C(=O)OCC)sc3cccc(OC)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate?
The InChIKey is LGGPPKLNIXSPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6O8S2/c1-5-55-41(51)35-33(31-27(53-3)9-7-11-29(31)57-35)39-45-23-19-21(37(43)49)13-15-25(23)47(39)17-18-48-26-16-14-22(38(44)50)20-24(26)46-40(48)34-32-28(54-4)10-8-12-30(32)58-36(34)42(52)56-6-2/h7-16,19-20H,5-6,17-18H2,1-4H3,(H2,43,49)(H2,44,50).
What are the key properties of ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate has a molecular weight of 816.92 g/mol, XLogP of 7.42, 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-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).