ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate

C10H11ClO2S — CID 170795521

IUPACethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(Cl)s1
InChIInChI=1S/C10H11ClO2S/c1-2-13-10(12)5-3-4-8-6-7-9(11)14-8/h3-4,6-7H,2,5H2,1H3
InChIKeyZKEMNLVOCZYGNI-UHFFFAOYSA-N
MW230.72 g/mol
LogP3.37
Rot. Bonds4

About ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate

ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate (PubChem CID 170795521) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
PubChem CID170795521
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Nameethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(Cl)s1
InChIInChI=1S/C10H11ClO2S/c1-2-13-10(12)5-3-4-8-6-7-9(11)14-8/h3-4,6-7H,2,5H2,1H3
InChIKeyZKEMNLVOCZYGNI-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170796387
methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
ethyl 4-(5-chloro-2-methylphenyl)but-3-enoate
CID 170795643
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl (E)-3-[4-[[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 24612628
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate?
The IUPAC name of ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate (CID 170795521) is ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate is CCOC(=O)CC=Cc1ccc(Cl)s1.
What is the InChIKey of ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate?
The InChIKey is ZKEMNLVOCZYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-2-13-10(12)5-3-4-8-6-7-9(11)14-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate?
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate has a molecular weight of 230.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate is sourced from PubChem (CID 170795521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).