ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate

C29H36O2S2 — CID 67485723

IUPACethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc([C@H](Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)C(C)C)s1
InChIInChI=1S/C29H36O2S2/c1-9-31-28(30)25-15-14-24(33-25)27(18(2)3)32-23-16-19(4)26(20(5)17-23)21-10-12-22(13-11-21)29(6,7)8/h10-18,27H,9H2,1-8H3/t27-/m1/s1
InChIKeyUGEJXUXRNWVJSQ-HHHXNRCGSA-N
MW480.74 g/mol
LogP9.00
Rot. Bonds7

About ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate

ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate (PubChem CID 67485723) has the molecular formula C29H36O2S2 and a molecular weight of 480.74 g/mol. Its IUPAC name is ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate
PubChem CID67485723
Molecular FormulaC29H36O2S2
Molecular Weight480.74 g/mol
Exact Mass480.22
IUPAC Nameethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc([C@H](Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)C(C)C)s1
InChIInChI=1S/C29H36O2S2/c1-9-31-28(30)25-15-14-24(33-25)27(18(2)3)32-23-16-19(4)26(20(5)17-23)21-10-12-22(13-11-21)29(6,7)8/h10-18,27H,9H2,1-8H3/t27-/m1/s1
InChIKeyUGEJXUXRNWVJSQ-HHHXNRCGSA-N
XLogP9.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate (CID 67485723) is ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate is CCOC(=O)c1ccc([C@H](Sc2cc(C)c(-c3ccc(C(C)(C)C)cc3)c(C)c2)C(C)C)s1.
What is the InChIKey of ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate?
The InChIKey is UGEJXUXRNWVJSQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H36O2S2/c1-9-31-28(30)25-15-14-24(33-25)27(18(2)3)32-23-16-19(4)26(20(5)17-23)21-10-12-22(13-11-21)29(6,7)8/h10-18,27H,9H2,1-8H3/t27-/m1/s1.
What are the key properties of ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate?
ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate has a molecular weight of 480.74 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenyl]sulfanyl-2-methylpropyl]thiophene-2-carboxylate is sourced from PubChem (CID 67485723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).