methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate

C15H11ClO3S — CID 3596046

IUPACmethyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H11ClO3S/c1-19-15(18)11-5-2-10(3-6-11)4-7-12(17)13-8-9-14(16)20-13/h2-9H,1H3
InChIKeyZVQOXJGXTSJYDF-UHFFFAOYSA-N
MW306.77 g/mol
LogP4.08
Rot. Bonds4

About methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 3596046) has the molecular formula C15H11ClO3S and a molecular weight of 306.77 g/mol. Its IUPAC name is methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID3596046
Molecular FormulaC15H11ClO3S
Molecular Weight306.77 g/mol
Exact Mass306.01
IUPAC Namemethyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C15H11ClO3S/c1-19-15(18)11-5-2-10(3-6-11)4-7-12(17)13-8-9-14(16)20-13/h2-9H,1H3
InChIKeyZVQOXJGXTSJYDF-UHFFFAOYSA-N
XLogP4.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
CID 91942100
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657
2-[4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6179798
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52683130

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate (CID 3596046) is methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZVQOXJGXTSJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO3S/c1-19-15(18)11-5-2-10(3-6-11)4-7-12(17)13-8-9-14(16)20-13/h2-9H,1H3.
What are the key properties of methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 306.77 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 3596046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).