methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate

C15H20N2O4S — CID 138556445

IUPACmethyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccn[nH]2)c(OCCOC(C)(C)C)s1
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)21-8-7-20-14-10(11-5-6-16-17-11)9-12(22-14)13(18)19-4/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyOVMZBWQRFFGMKK-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.12
Rot. Bonds6

About methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate

methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate (PubChem CID 138556445) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate
PubChem CID138556445
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namemethyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccn[nH]2)c(OCCOC(C)(C)C)s1
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)21-8-7-20-14-10(11-5-6-16-17-11)9-12(22-14)13(18)19-4/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyOVMZBWQRFFGMKK-UHFFFAOYSA-N
XLogP3.12
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate (CID 138556445) is methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate is COC(=O)c1cc(-c2ccn[nH]2)c(OCCOC(C)(C)C)s1.
What is the InChIKey of methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate?
The InChIKey is OVMZBWQRFFGMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2,3)21-8-7-20-14-10(11-5-6-16-17-11)9-12(22-14)13(18)19-4/h5-6,9H,7-8H2,1-4H3,(H,16,17).
What are the key properties of methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate?
methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate has a molecular weight of 324.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-(1H-pyrazol-5-yl)thiophene-2-carboxylate is sourced from PubChem (CID 138556445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).