ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride

C27H26ClN5O3 — CID 25186531

IUPACethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride
SMILESCCOC(=O)/C(=C/c1ccc(-c2nc3ccc(/C(N)=N/C(C)C)cc3[nH]2)o1)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C27H25N5O3.ClH/c1-4-34-27(33)21(18-7-5-17(15-28)6-8-18)14-20-10-12-24(35-20)26-31-22-11-9-19(13-23(22)32-26)25(29)30-16(2)3;/h5-14,16H,4H2,1-3H3,(H2,29,30)(H,31,32);1H/b21-14+;
InChIKeyCECSWBTWUAUXJD-UNLLECTCSA-N
MW503.99 g/mol
LogP5.33
Rot. Bonds7

About ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride

ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride (PubChem CID 25186531) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride
PubChem CID25186531
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Nameethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride
SMILESCCOC(=O)/C(=C/c1ccc(-c2nc3ccc(/C(N)=N/C(C)C)cc3[nH]2)o1)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C27H25N5O3.ClH/c1-4-34-27(33)21(18-7-5-17(15-28)6-8-18)14-20-10-12-24(35-20)26-31-22-11-9-19(13-23(22)32-26)25(29)30-16(2)3;/h5-14,16H,4H2,1-3H3,(H2,29,30)(H,31,32);1H/b21-14+;
InChIKeyCECSWBTWUAUXJD-UNLLECTCSA-N
XLogP5.33
TPSA130.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride?
The IUPAC name of ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride (CID 25186531) is ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride is CCOC(=O)/C(=C/c1ccc(-c2nc3ccc(/C(N)=N/C(C)C)cc3[nH]2)o1)c1ccc(C#N)cc1.Cl.
What is the InChIKey of ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride?
The InChIKey is CECSWBTWUAUXJD-UNLLECTCSA-N. The full InChI is InChI=1S/C27H25N5O3.ClH/c1-4-34-27(33)21(18-7-5-17(15-28)6-8-18)14-20-10-12-24(35-20)26-31-22-11-9-19(13-23(22)32-26)25(29)30-16(2)3;/h5-14,16H,4H2,1-3H3,(H2,29,30)(H,31,32);1H/b21-14+;.
What are the key properties of ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride?
ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride has a molecular weight of 503.99 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-cyanophenyl)-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 25186531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).