tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate

C24H27FN2O2S — CID 143598226

IUPACtert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate
SMILESCC[C@@H]1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C24H27FN2O2S/c1-5-15-7-6-8-16-11-18(9-10-19(15)16)30-21-13-17(25)12-20-22(21)26-14-27(20)23(28)29-24(2,3)4/h9-15H,5-8H2,1-4H3/t15-/m1/s1
InChIKeyWZRCWALZOQVQLJ-OAHLLOKOSA-N
MW426.56 g/mol
LogP6.94
Rot. Bonds3

About tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate

tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate (PubChem CID 143598226) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate
PubChem CID143598226
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Nametert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate
SMILESCC[C@@H]1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C24H27FN2O2S/c1-5-15-7-6-8-16-11-18(9-10-19(15)16)30-21-13-17(25)12-20-22(21)26-14-27(20)23(28)29-24(2,3)4/h9-15H,5-8H2,1-4H3/t15-/m1/s1
InChIKeyWZRCWALZOQVQLJ-OAHLLOKOSA-N
XLogP6.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate 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 tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate (CID 143598226) is tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate is CC[C@@H]1CCCc2cc(Sc3cc(F)cc4c3ncn4C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate?
The InChIKey is WZRCWALZOQVQLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-5-15-7-6-8-16-11-18(9-10-19(15)16)30-21-13-17(25)12-20-22(21)26-14-27(20)23(28)29-24(2,3)4/h9-15H,5-8H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate?
tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5R)-5-ethyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-6-fluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 143598226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).