N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide

C27H23ClN4O3S — CID 6291179

IUPACN-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C\c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C27H23ClN4O3S/c1-34-21-12-11-17(13-22(21)35-2)14-25-30-19-8-4-5-9-20(19)32(25)16-26(33)31-29-15-24-27(28)18-7-3-6-10-23(18)36-24/h3-13,15H,14,16H2,1-2H3,(H,31,33)/b29-15-
InChIKeyHVYPSJRNHDKMDZ-FDVSRXAVSA-N
MW519.03 g/mol
LogP5.66
Rot. Bonds8

About N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide

N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide (PubChem CID 6291179) has the molecular formula C27H23ClN4O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
PubChem CID6291179
Molecular FormulaC27H23ClN4O3S
Molecular Weight519.03 g/mol
Exact Mass518.12
IUPAC NameN-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
SMILESCOc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C\c2sc3ccccc3c2Cl)cc1OC
InChIInChI=1S/C27H23ClN4O3S/c1-34-21-12-11-17(13-22(21)35-2)14-25-30-19-8-4-5-9-20(19)32(25)16-26(33)31-29-15-24-27(28)18-7-3-6-10-23(18)36-24/h3-13,15H,14,16H2,1-2H3,(H,31,33)/b29-15-
InChIKeyHVYPSJRNHDKMDZ-FDVSRXAVSA-N
XLogP5.66
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide (CID 6291179) is N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C\c2sc3ccccc3c2Cl)cc1OC.
What is the InChIKey of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?
The InChIKey is HVYPSJRNHDKMDZ-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H23ClN4O3S/c1-34-21-12-11-17(13-22(21)35-2)14-25-30-19-8-4-5-9-20(19)32(25)16-26(33)31-29-15-24-27(28)18-7-3-6-10-23(18)36-24/h3-13,15H,14,16H2,1-2H3,(H,31,33)/b29-15-.
What are the key properties of N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?
N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide has a molecular weight of 519.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-1-benzothiophen-2-yl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 6291179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).