butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate

C12H14O3S — CID 102244705

IUPACbutyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(C=O)s1
InChIInChI=1S/C12H14O3S/c1-2-3-8-15-12(14)7-6-10-4-5-11(9-13)16-10/h4-7,9H,2-3,8H2,1H3/b7-6+
InChIKeyBYIHBTYTTFEUOX-VOTSOKGWSA-N
MW238.31 g/mol
LogP2.92
Rot. Bonds6

About butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate

butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate (PubChem CID 102244705) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate
PubChem CID102244705
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namebutyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccc(C=O)s1
InChIInChI=1S/C12H14O3S/c1-2-3-8-15-12(14)7-6-10-4-5-11(9-13)16-10/h4-7,9H,2-3,8H2,1H3/b7-6+
InChIKeyBYIHBTYTTFEUOX-VOTSOKGWSA-N
XLogP2.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecyl 3-[4-(3-octadecoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54159184
octyl (E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 157026560
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
CID 57489595
CID 57489595
butyl (E)-3-[2-(5-hydroxynonan-5-yl)-1,3-thiazol-5-yl]prop-2-enoate
CID 46895255
ethyl (E)-3-(5-tert-butylthiophen-2-yl)prop-2-enoate
CID 58724247
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
(4-octoxyphenyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 71329520

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate (CID 102244705) is butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(C=O)s1.
What is the InChIKey of butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate?
The InChIKey is BYIHBTYTTFEUOX-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-3-8-15-12(14)7-6-10-4-5-11(9-13)16-10/h4-7,9H,2-3,8H2,1H3/b7-6+.
What are the key properties of butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate?
butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate has a molecular weight of 238.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(5-formylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 102244705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).