methyl 3-but-3-ynylthiophene-2-carboxylate

C10H10O2S — CID 165180469

IUPACmethyl 3-but-3-ynylthiophene-2-carboxylate
SMILESC#CCCc1ccsc1C(=O)OC
InChIInChI=1S/C10H10O2S/c1-3-4-5-8-6-7-13-9(8)10(11)12-2/h1,6-7H,4-5H2,2H3
InChIKeyBQUFFSXTALXCCL-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.10
Rot. Bonds3

About methyl 3-but-3-ynylthiophene-2-carboxylate

methyl 3-but-3-ynylthiophene-2-carboxylate (PubChem CID 165180469) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 3-but-3-ynylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-but-3-ynylthiophene-2-carboxylate
PubChem CID165180469
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namemethyl 3-but-3-ynylthiophene-2-carboxylate
SMILESC#CCCc1ccsc1C(=O)OC
InChIInChI=1S/C10H10O2S/c1-3-4-5-8-6-7-13-9(8)10(11)12-2/h1,6-7H,4-5H2,2H3
InChIKeyBQUFFSXTALXCCL-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.10
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-(pyrrol-1-ylmethyl)thiophene-2-carboxylate
CID 14910424
methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
CID 157354994
1-(3-ethylthiophen-2-yl)pent-4-yn-1-one
CID 114972763
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[[methyl(1,3-thiazol-2-yl)amino]methyl]thiophene-2-carboxylate
CID 167880953
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[(2-nitropyrrol-1-yl)methyl]thiophene-2-carboxylate
CID 10730447

Frequently Asked Questions

What is the IUPAC name of methyl 3-but-3-ynylthiophene-2-carboxylate?
The IUPAC name of methyl 3-but-3-ynylthiophene-2-carboxylate (CID 165180469) is methyl 3-but-3-ynylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-but-3-ynylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-but-3-ynylthiophene-2-carboxylate is C#CCCc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-but-3-ynylthiophene-2-carboxylate?
The InChIKey is BQUFFSXTALXCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-3-4-5-8-6-7-13-9(8)10(11)12-2/h1,6-7H,4-5H2,2H3.
What are the key properties of methyl 3-but-3-ynylthiophene-2-carboxylate?
methyl 3-but-3-ynylthiophene-2-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-but-3-ynylthiophene-2-carboxylate is sourced from PubChem (CID 165180469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).