methyl 4-(1-benzothiophen-2-yl)but-3-enoate

C13H12O2S — CID 170501008

IUPACmethyl 4-(1-benzothiophen-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc2ccccc2s1
InChIInChI=1S/C13H12O2S/c1-15-13(14)8-4-6-11-9-10-5-2-3-7-12(10)16-11/h2-7,9H,8H2,1H3
InChIKeyBQAKCARSSQUARR-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.48
Rot. Bonds3

About methyl 4-(1-benzothiophen-2-yl)but-3-enoate

methyl 4-(1-benzothiophen-2-yl)but-3-enoate (PubChem CID 170501008) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is methyl 4-(1-benzothiophen-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(1-benzothiophen-2-yl)but-3-enoate
PubChem CID170501008
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namemethyl 4-(1-benzothiophen-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc2ccccc2s1
InChIInChI=1S/C13H12O2S/c1-15-13(14)8-4-6-11-9-10-5-2-3-7-12(10)16-11/h2-7,9H,8H2,1H3
InChIKeyBQAKCARSSQUARR-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

2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine
CID 170495877
methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
methyl 4-(5-formylthiophen-2-yl)but-3-enoate
CID 170500312
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
ethyl (2E,4E)-5-(1-benzothiophen-2-yl)penta-2,4-dienoate
CID 23650873
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
tert-butyl N-[(E)-1-benzothiophen-2-ylmethylideneamino]carbamate
CID 16731403
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)but-3-enoate
CID 170501642
[(E)-3-(5-methyl-1-benzothiophen-2-yl)prop-2-enyl] (E)-4-oxo-4-phenylbut-2-enoate
CID 101174267

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-benzothiophen-2-yl)but-3-enoate?
The IUPAC name of methyl 4-(1-benzothiophen-2-yl)but-3-enoate (CID 170501008) is methyl 4-(1-benzothiophen-2-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(1-benzothiophen-2-yl)but-3-enoate?
The canonical SMILES for methyl 4-(1-benzothiophen-2-yl)but-3-enoate is COC(=O)CC=Cc1cc2ccccc2s1.
What is the InChIKey of methyl 4-(1-benzothiophen-2-yl)but-3-enoate?
The InChIKey is BQAKCARSSQUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-15-13(14)8-4-6-11-9-10-5-2-3-7-12(10)16-11/h2-7,9H,8H2,1H3.
What are the key properties of methyl 4-(1-benzothiophen-2-yl)but-3-enoate?
methyl 4-(1-benzothiophen-2-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-2-yl)but-3-enoate is sourced from PubChem (CID 170501008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).