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

C41H32Cl2N6O6S2 — CID 155577498

IUPACethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H32Cl2N6O6S2/c1-3-54-40(52)34-32(30-22(42)8-5-10-28(30)56-34)38-46-24-18-20(36(44)50)12-14-26(24)48(38)16-7-17-49-27-15-13-21(37(45)51)19-25(27)47-39(49)33-31-23(43)9-6-11-29(31)57-35(33)41(53)55-4-2/h5-6,8-15,18-19H,3-4,7,16-17H2,1-2H3,(H2,44,50)(H2,45,51)
InChIKeyQJZTXGHSMPKOLP-UHFFFAOYSA-N
MW839.78 g/mol
LogP9.10
Rot. Bonds12

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

ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 155577498) has the molecular formula C41H32Cl2N6O6S2 and a molecular weight of 839.78 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID155577498
Molecular FormulaC41H32Cl2N6O6S2
Molecular Weight839.78 g/mol
Exact Mass838.12
IUPAC Nameethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H32Cl2N6O6S2/c1-3-54-40(52)34-32(30-22(42)8-5-10-28(30)56-34)38-46-24-18-20(36(44)50)12-14-26(24)48(38)16-7-17-49-27-15-13-21(37(45)51)19-25(27)47-39(49)33-31-23(43)9-6-11-29(31)57-35(33)41(53)55-4-2/h5-6,8-15,18-19H,3-4,7,16-17H2,1-2H3,(H2,44,50)(H2,45,51)
InChIKeyQJZTXGHSMPKOLP-UHFFFAOYSA-N
XLogP9.10
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.78
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate (CID 155577498) is ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is QJZTXGHSMPKOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32Cl2N6O6S2/c1-3-54-40(52)34-32(30-22(42)8-5-10-28(30)56-34)38-46-24-18-20(36(44)50)12-14-26(24)48(38)16-7-17-49-27-15-13-21(37(45)51)19-25(27)47-39(49)33-31-23(43)9-6-11-29(31)57-35(33)41(53)55-4-2/h5-6,8-15,18-19H,3-4,7,16-17H2,1-2H3,(H2,44,50)(H2,45,51).
What are the key properties of ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 839.78 g/mol, XLogP of 9.10, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-carbamoyl-1-[3-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]propyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).