methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate

C11H10O2S — CID 162911537

IUPACmethyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
SMILESCC#Cc1ccc(C=CC(=O)OC)s1
InChIInChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3
InChIKeyXXSPOWNRZKCIRF-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.31
Rot. Bonds2

About methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate

methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate (PubChem CID 162911537) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
PubChem CID162911537
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Namemethyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate
SMILESCC#Cc1ccc(C=CC(=O)OC)s1
InChIInChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3
InChIKeyXXSPOWNRZKCIRF-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(5-methoxythiophen-2-yl)prop-2-enoate
CID 68847541
methyl 3-(5-ethylthiophen-2-yl)prop-2-enoate
CID 70628274
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909
methyl 3-(5-nitrothiophen-2-yl)prop-2-enoate
CID 85167112
methyl 3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enoate
CID 169479932
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate
CID 169479630
3-(5-cyanothiophen-2-yl)prop-2-enoic acid
CID 67935433
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(5-acetyl-4-fluorothiophen-2-yl)prop-2-enoate
CID 175475264

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate (CID 162911537) is methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate is CC#Cc1ccc(C=CC(=O)OC)s1.
What is the InChIKey of methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
The InChIKey is XXSPOWNRZKCIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-3-4-9-5-6-10(14-9)7-8-11(12)13-2/h5-8H,1-2H3.
What are the key properties of methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate?
methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate has a molecular weight of 206.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-prop-1-ynylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 162911537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).