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

C42H34Cl2N6O6S2 — CID 155577496

IUPACethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCCCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H34Cl2N6O6S2/c1-3-55-41(53)35-33(31-23(43)9-7-11-29(31)57-35)39-47-25-19-21(37(45)51)13-15-27(25)49(39)17-5-6-18-50-28-16-14-22(38(46)52)20-26(28)48-40(50)34-32-24(44)10-8-12-30(32)58-36(34)42(54)56-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3,(H2,45,51)(H2,46,52)
InChIKeyVNSJCSHOEDGNSK-UHFFFAOYSA-N
MW853.81 g/mol
LogP9.49
Rot. Bonds13

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

ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 155577496) has the molecular formula C42H34Cl2N6O6S2 and a molecular weight of 853.81 g/mol. Its IUPAC name is ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID155577496
Molecular FormulaC42H34Cl2N6O6S2
Molecular Weight853.81 g/mol
Exact Mass852.14
IUPAC Nameethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCCCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C42H34Cl2N6O6S2/c1-3-55-41(53)35-33(31-23(43)9-7-11-29(31)57-35)39-47-25-19-21(37(45)51)13-15-27(25)49(39)17-5-6-18-50-28-16-14-22(38(46)52)20-26(28)48-40(50)34-32-24(44)10-8-12-30(32)58-36(34)42(54)56-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3,(H2,45,51)(H2,46,52)
InChIKeyVNSJCSHOEDGNSK-UHFFFAOYSA-N
XLogP9.49
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.81
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate (CID 155577496) is ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1-c1nc2cc(C(N)=O)ccc2n1CCCCn1c(-c2c(C(=O)OCC)sc3cccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is VNSJCSHOEDGNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2N6O6S2/c1-3-55-41(53)35-33(31-23(43)9-7-11-29(31)57-35)39-47-25-19-21(37(45)51)13-15-27(25)49(39)17-5-6-18-50-28-16-14-22(38(46)52)20-26(28)48-40(50)34-32-24(44)10-8-12-30(32)58-36(34)42(54)56-4-2/h7-16,19-20H,3-6,17-18H2,1-2H3,(H2,45,51)(H2,46,52).
What are the key properties of ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 3-[5-carbamoyl-1-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 853.81 g/mol, XLogP of 9.49, 13 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-[4-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-1-benzothiophen-3-yl)benzimidazol-1-yl]butyl]benzimidazol-2-yl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).