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

C31H46N2O2S — CID 155230937

IUPACethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCc1nc2ccccc2n1-c1csc(C(=O)OCC)c1
InChIInChI=1S/C31H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-32-27-21-19-20-22-28(27)33(30)26-24-29(36-25-26)31(34)35-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyRNANSENLRMYNTK-UHFFFAOYSA-N
MW510.79 g/mol
LogP9.68
Rot. Bonds19

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

ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate (PubChem CID 155230937) has the molecular formula C31H46N2O2S and a molecular weight of 510.79 g/mol. Its IUPAC name is ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate
PubChem CID155230937
Molecular FormulaC31H46N2O2S
Molecular Weight510.79 g/mol
Exact Mass510.33
IUPAC Nameethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCc1nc2ccccc2n1-c1csc(C(=O)OCC)c1
InChIInChI=1S/C31H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-32-27-21-19-20-22-28(27)33(30)26-24-29(36-25-26)31(34)35-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyRNANSENLRMYNTK-UHFFFAOYSA-N
XLogP9.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 59.68
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-tridecylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 155230889
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-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate (CID 155230937) is ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate is CCCCCCCCCCCCCCCCCc1nc2ccccc2n1-c1csc(C(=O)OCC)c1.
What is the InChIKey of ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate?
The InChIKey is RNANSENLRMYNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-32-27-21-19-20-22-28(27)33(30)26-24-29(36-25-26)31(34)35-4-2/h19-22,24-25H,3-18,23H2,1-2H3.
What are the key properties of ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate?
ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate has a molecular weight of 510.79 g/mol, XLogP of 9.68, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-heptadecylbenzimidazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 155230937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).