prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate

C15H14O3S — CID 13452866

IUPACprop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(OCC=C)ccc2s1
InChIInChI=1S/C15H14O3S/c1-3-7-17-12-5-6-13-11(9-12)10-14(19-13)15(16)18-8-4-2/h3-6,9-10H,1-2,7-8H2
InChIKeyFTQFJNOFPBNQQA-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.81
Rot. Bonds6

About prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate

prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate (PubChem CID 13452866) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
PubChem CID13452866
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Nameprop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate
SMILESC=CCOC(=O)c1cc2cc(OCC=C)ccc2s1
InChIInChI=1S/C15H14O3S/c1-3-7-17-12-5-6-13-11(9-12)10-14(19-13)15(16)18-8-4-2/h3-6,9-10H,1-2,7-8H2
InChIKeyFTQFJNOFPBNQQA-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
prop-2-enyl 5-[(R)-dichlorophosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168981246
prop-2-enyl 5-[bis[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphanylmethyl]-1-benzothiophene-2-carboxylate
CID 168980580
prop-2-enyl 5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylate
CID 168982340
tert-butyl N-(6-prop-2-enoxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 138059480
2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
prop-2-enyl 6-hydroxy-5-prop-2-enylnaphthalene-2-carboxylate;prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 160520654
prop-2-enyl 5-[[[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]-phenoxyphosphanyl]methyl]-1-benzothiophene-2-carboxylate
CID 178108412
prop-2-enyl 5-[[[[(2S)-1-[(2R)-butan-2-yl]oxy-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]methyl]-1-benzothiophene-2-carboxylate
CID 170038415
ethyl 2-amino-4-(2-methyl-4-prop-2-enoxyphenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 59519167
prop-2-enyl 2-(2-hydroxy-4-prop-2-enoxybenzoyl)benzoate
CID 15686890
methyl 5-(pyridin-3-ylmethoxy)-1-benzothiophene-2-carboxylate
CID 54467787

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate (CID 13452866) is prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate is C=CCOC(=O)c1cc2cc(OCC=C)ccc2s1.
What is the InChIKey of prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate?
The InChIKey is FTQFJNOFPBNQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-3-7-17-12-5-6-13-11(9-12)10-14(19-13)15(16)18-8-4-2/h3-6,9-10H,1-2,7-8H2.
What are the key properties of prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate?
prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-prop-2-enoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 13452866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).