methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate

C26H35NO7S2 — CID 161135873

IUPACmethyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1ccoc1C(C)C.COC(=O)c1ccsc1C(C)C.COC(=O)c1csnc1C(C)C
InChIInChI=1S/C9H12O3.C9H12O2S.C8H11NO2S/c2*1-6(2)8-7(4-5-12-8)9(10)11-3;1-5(2)7-6(4-12-9-7)8(10)11-3/h2*4-6H,1-3H3;4-5H,1-3H3
InChIKeyUMUCCSIQWYZXSH-UHFFFAOYSA-N
MW537.70 g/mol
LogP6.90
Rot. Bonds6

About methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate

methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate (PubChem CID 161135873) has the molecular formula C26H35NO7S2 and a molecular weight of 537.70 g/mol. Its IUPAC name is methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate
PubChem CID161135873
Molecular FormulaC26H35NO7S2
Molecular Weight537.70 g/mol
Exact Mass537.19
IUPAC Namemethyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1ccoc1C(C)C.COC(=O)c1ccsc1C(C)C.COC(=O)c1csnc1C(C)C
InChIInChI=1S/C9H12O3.C9H12O2S.C8H11NO2S/c2*1-6(2)8-7(4-5-12-8)9(10)11-3;1-5(2)7-6(4-12-9-7)8(10)11-3/h2*4-6H,1-3H3;4-5H,1-3H3
InChIKeyUMUCCSIQWYZXSH-UHFFFAOYSA-N
XLogP6.90
TPSA104.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate (CID 161135873) is methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate is COC(=O)c1ccoc1C(C)C.COC(=O)c1ccsc1C(C)C.COC(=O)c1csnc1C(C)C.
What is the InChIKey of methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate?
The InChIKey is UMUCCSIQWYZXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C9H12O2S.C8H11NO2S/c2*1-6(2)8-7(4-5-12-8)9(10)11-3;1-5(2)7-6(4-12-9-7)8(10)11-3/h2*4-6H,1-3H3;4-5H,1-3H3.
What are the key properties of methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate?
methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate has a molecular weight of 537.70 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-ylfuran-3-carboxylate;methyl 3-propan-2-yl-1,2-thiazole-4-carboxylate;methyl 2-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 161135873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).