methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

C29H28N4O2S — CID 102301179

IUPACmethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3ncn(Cc4cccs4)c13)n2CCC1=CCCCC1
InChIInChI=1S/C29H28N4O2S/c1-35-29(34)21-12-13-26-25(17-21)31-28(33(26)15-14-20-7-3-2-4-8-20)23-10-5-11-24-27(23)32(19-30-24)18-22-9-6-16-36-22/h5-7,9-13,16-17,19H,2-4,8,14-15,18H2,1H3
InChIKeyKKKYBCGCQCGBLD-UHFFFAOYSA-N
MW496.64 g/mol
LogP6.84
Rot. Bonds7

About methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 102301179) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID102301179
Molecular FormulaC29H28N4O2S
Molecular Weight496.64 g/mol
Exact Mass496.19
IUPAC Namemethyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3ncn(Cc4cccs4)c13)n2CCC1=CCCCC1
InChIInChI=1S/C29H28N4O2S/c1-35-29(34)21-12-13-26-25(17-21)31-28(33(26)15-14-20-7-3-2-4-8-20)23-10-5-11-24-27(23)32(19-30-24)18-22-9-6-16-36-22/h5-7,9-13,16-17,19H,2-4,8,14-15,18H2,1H3
InChIKeyKKKYBCGCQCGBLD-UHFFFAOYSA-N
XLogP6.84
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 1-butyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217289
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-7-yl]benzimidazole-5-carboxylate
CID 58217413
methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate
CID 101154575
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]benzimidazole-5-carboxylate
CID 142306477
methyl 1-(2-methoxyethyl)-2-[1-methyl-3-(3-methylbutyl)-2-oxobenzimidazol-4-yl]benzimidazole-5-carboxylate
CID 51348342
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 2-[2-(butylamino)-1,3-benzothiazol-7-yl]-1-(3,3-diphenylpropyl)benzimidazole-5-carboxylate;methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(furan-2-ylmethylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methoxypropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate;methyl 1-(3,3-diphenylpropyl)-2-[2-(3-phenylpropylamino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 157061438
methyl 2-amino-1-[2-(cyclohexen-1-yl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 987495
methyl 2-(2-amino-3-pyridinyl)-1-butylbenzimidazole-5-carboxylate
CID 102441051
methyl 2-[2-(3-methoxypropylamino)-3-(3-methylbutyl)benzimidazol-4-yl]-1-(3-methylbutyl)benzimidazole-5-carboxylate
CID 58217422
methyl 3-[2-(cyclohexen-1-yl)ethyl]-2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4532891
methyl 1-butyl-2-[2-(butylamino)-3-(3-methylbutyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217272
methyl 1-(3-methoxypropyl)-2-(6-phenylindolo[1,2-a]quinoxalin-1-yl)benzimidazole-5-carboxylate
CID 102293330

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 102301179) is methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3ncn(Cc4cccs4)c13)n2CCC1=CCCCC1.
What is the InChIKey of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is KKKYBCGCQCGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-35-29(34)21-12-13-26-25(17-21)31-28(33(26)15-14-20-7-3-2-4-8-20)23-10-5-11-24-27(23)32(19-30-24)18-22-9-6-16-36-22/h5-7,9-13,16-17,19H,2-4,8,14-15,18H2,1H3.
What are the key properties of methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 496.64 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 102301179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).