methyl 3-pent-1-ynylthiophene-2-carboxylate

C11H12O2S — CID 121221011

IUPACmethyl 3-pent-1-ynylthiophene-2-carboxylate
SMILESCCCC#Cc1ccsc1C(=O)OC
InChIInChI=1S/C11H12O2S/c1-3-4-5-6-9-7-8-14-10(9)11(12)13-2/h7-8H,3-4H2,1-2H3
InChIKeyAYRUNDWUJIFVOD-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.69
Rot. Bonds2

About methyl 3-pent-1-ynylthiophene-2-carboxylate

methyl 3-pent-1-ynylthiophene-2-carboxylate (PubChem CID 121221011) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 3-pent-1-ynylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-pent-1-ynylthiophene-2-carboxylate
PubChem CID121221011
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl 3-pent-1-ynylthiophene-2-carboxylate
SMILESCCCC#Cc1ccsc1C(=O)OC
InChIInChI=1S/C11H12O2S/c1-3-4-5-6-9-7-8-14-10(9)11(12)13-2/h7-8H,3-4H2,1-2H3
InChIKeyAYRUNDWUJIFVOD-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.69
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-(4-phenylbut-1-ynyl)thiophene-2-carboxylate
CID 14918121
methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
CID 63798000
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
CID 63798419
3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
CID 55239731
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
CID 63798418
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 79386106
methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
CID 63801626
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508

Frequently Asked Questions

What is the IUPAC name of methyl 3-pent-1-ynylthiophene-2-carboxylate?
The IUPAC name of methyl 3-pent-1-ynylthiophene-2-carboxylate (CID 121221011) is methyl 3-pent-1-ynylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-pent-1-ynylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-pent-1-ynylthiophene-2-carboxylate is CCCC#Cc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-pent-1-ynylthiophene-2-carboxylate?
The InChIKey is AYRUNDWUJIFVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-3-4-5-6-9-7-8-14-10(9)11(12)13-2/h7-8H,3-4H2,1-2H3.
What are the key properties of methyl 3-pent-1-ynylthiophene-2-carboxylate?
methyl 3-pent-1-ynylthiophene-2-carboxylate has a molecular weight of 208.28 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pent-1-ynylthiophene-2-carboxylate is sourced from PubChem (CID 121221011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).