ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate

C27H38N2O2S — CID 155230889

IUPACethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCc1nc2ccccc2n1-c1csc(C(=O)OCC)c1
InChIInChI=1S/C27H38N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-26-28-23-17-15-16-18-24(23)29(26)22-20-25(32-21-22)27(30)31-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyFZVKTTYFYISULE-UHFFFAOYSA-N
MW454.68 g/mol
LogP8.12
Rot. Bonds15

About ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate

ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate (PubChem CID 155230889) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate
PubChem CID155230889
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC Nameethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCc1nc2ccccc2n1-c1csc(C(=O)OCC)c1
InChIInChI=1S/C27H38N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-26-28-23-17-15-16-18-24(23)29(26)22-20-25(32-21-22)27(30)31-4-2/h15-18,20-21H,3-14,19H2,1-2H3
InChIKeyFZVKTTYFYISULE-UHFFFAOYSA-N
XLogP8.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-hexylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 155230917
ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 155230937
4-(2-propylbenzimidazol-1-yl)thiophene-2-carboxamide
CID 155230876
1-phenyl-2-tridecylbenzimidazole
CID 24821367
6-(1-phenylbenzimidazol-2-yl)hexanoic acid
CID 18979139
2-nonyl-1-undecylbenzimidazole
CID 139787757
2-heptyl-1-nonylbenzimidazole
CID 139787766
2-decyl-1-pentylbenzimidazole;hydrochloride
CID 71902549
ethyl 2-[4-(2-ethylbenzimidazol-1-yl)phenyl]propanoate
CID 91163967
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
1-ethyl-2-pentylbenzimidazole
CID 3463966
3-[1-(3-methylphenyl)benzimidazol-2-yl]propan-1-ol
CID 50950007

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate (CID 155230889) is ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate is CCCCCCCCCCCCCc1nc2ccccc2n1-c1csc(C(=O)OCC)c1.
What is the InChIKey of ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate?
The InChIKey is FZVKTTYFYISULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-26-28-23-17-15-16-18-24(23)29(26)22-20-25(32-21-22)27(30)31-4-2/h15-18,20-21H,3-14,19H2,1-2H3.
What are the key properties of ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate?
ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate has a molecular weight of 454.68 g/mol, XLogP of 8.12, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 155230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).