2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide

C29H25N7S — CID 58856207

IUPAC2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(C(=C)N)cc6[nH]5)cc4)s3)[nH]c2c1
InChIInChI=1S/C29H25N7S/c1-16(30)19-7-11-22-24(14-19)35-28(33-22)18-5-2-17(3-6-18)4-9-21-10-13-26(37-21)29-34-23-12-8-20(27(31)32)15-25(23)36-29/h2-3,5-8,10-15H,1,4,9,30H2,(H3,31,32)(H,33,35)(H,34,36)
InChIKeyBUFBIJUOEIFDTE-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.83
Rot. Bonds7

About 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide

2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 58856207) has the molecular formula C29H25N7S and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID58856207
Molecular FormulaC29H25N7S
Molecular Weight503.64 g/mol
Exact Mass503.19
IUPAC Name2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(C(=C)N)cc6[nH]5)cc4)s3)[nH]c2c1
InChIInChI=1S/C29H25N7S/c1-16(30)19-7-11-22-24(14-19)35-28(33-22)18-5-2-17(3-6-18)4-9-21-10-13-26(37-21)29-34-23-12-8-20(27(31)32)15-25(23)36-29/h2-3,5-8,10-15H,1,4,9,30H2,(H3,31,32)(H,33,35)(H,34,36)
InChIKeyBUFBIJUOEIFDTE-UHFFFAOYSA-N
XLogP5.83
TPSA133.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide 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 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide (CID 58856207) is 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(C(=C)N)cc6[nH]5)cc4)s3)[nH]c2c1.
What is the InChIKey of 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is BUFBIJUOEIFDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7S/c1-16(30)19-7-11-22-24(14-19)35-28(33-22)18-5-2-17(3-6-18)4-9-21-10-13-26(37-21)29-34-23-12-8-20(27(31)32)15-25(23)36-29/h2-3,5-8,10-15H,1,4,9,30H2,(H3,31,32)(H,33,35)(H,34,36).
What are the key properties of 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 503.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-[6-(1-aminoethenyl)-1H-benzimidazol-2-yl]phenyl]ethyl]thiophen-2-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 58856207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).