methyl 4-(1-benzothiophen-4-yl)but-3-enoate

C13H12O2S — CID 170501011

IUPACmethyl 4-(1-benzothiophen-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc2sccc12
InChIInChI=1S/C13H12O2S/c1-15-13(14)7-3-5-10-4-2-6-12-11(10)8-9-16-12/h2-6,8-9H,7H2,1H3
InChIKeyNXYZJDCGHUUSBY-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.48
Rot. Bonds3

About methyl 4-(1-benzothiophen-4-yl)but-3-enoate

methyl 4-(1-benzothiophen-4-yl)but-3-enoate (PubChem CID 170501011) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 4-(1-benzothiophen-4-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1-benzothiophen-4-yl)but-3-enoate
PubChem CID170501011
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namemethyl 4-(1-benzothiophen-4-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc2sccc12
InChIInChI=1S/C13H12O2S/c1-15-13(14)7-3-5-10-4-2-6-12-11(10)8-9-16-12/h2-6,8-9H,7H2,1H3
InChIKeyNXYZJDCGHUUSBY-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57282914
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol
CID 169455277
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170501790
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzothiophen-4-yl)but-3-enoate?
The IUPAC name of methyl 4-(1-benzothiophen-4-yl)but-3-enoate (CID 170501011) is methyl 4-(1-benzothiophen-4-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(1-benzothiophen-4-yl)but-3-enoate?
The canonical SMILES for methyl 4-(1-benzothiophen-4-yl)but-3-enoate is COC(=O)CC=Cc1cccc2sccc12.
What is the InChIKey of methyl 4-(1-benzothiophen-4-yl)but-3-enoate?
The InChIKey is NXYZJDCGHUUSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-15-13(14)7-3-5-10-4-2-6-12-11(10)8-9-16-12/h2-6,8-9H,7H2,1H3.
What are the key properties of methyl 4-(1-benzothiophen-4-yl)but-3-enoate?
methyl 4-(1-benzothiophen-4-yl)but-3-enoate has a molecular weight of 232.30 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-benzothiophen-4-yl)but-3-enoate is sourced from PubChem (CID 170501011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).