methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate

C16H14O2S — CID 14918121

IUPACmethyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C#CCCc1ccccc1
InChIInChI=1S/C16H14O2S/c1-18-16(17)15-14(11-12-19-15)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5,9H2,1H3
InChIKeyLLOIMUUAOHIYEQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate

methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 14918121) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate
PubChem CID14918121
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Namemethyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C#CCCc1ccccc1
InChIInChI=1S/C16H14O2S/c1-18-16(17)15-14(11-12-19-15)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5,9H2,1H3
InChIKeyLLOIMUUAOHIYEQ-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
benzyl N-[4-(2-acetylthiophen-3-yl)but-3-ynyl]carbamate
CID 170462128
3-(3-aminoprop-1-ynyl)-N-(3-phenylpropyl)thiophene-2-carboxamide
CID 63800040
methyl 3-(2-phenylethoxycarbonylamino)thiophene-2-carboxylate
CID 155931722
methyl 3-[methyl(3-phenylpropyl)sulfamoyl]thiophene-2-carboxylate
CID 47064918
methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
CID 63798000
methyl 3-but-3-ynylthiophene-2-carboxylate
CID 165180469
methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90552674
methyl 3-(dibenzylcarbamothioylamino)thiophene-2-carboxylate
CID 46506384
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
CID 63798418
methyl 3-[benzyl(phenyl)sulfamoyl]thiophene-2-carboxylate
CID 3460622
3-(3-hydroxyprop-1-ynyl)-N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 107642800

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate (CID 14918121) is methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sccc1C#CCCc1ccccc1.
What is the InChIKey of methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is LLOIMUUAOHIYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-18-16(17)15-14(11-12-19-15)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5,9H2,1H3.
What are the key properties of methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate?
methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-phenylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 14918121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).