methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate

C13H9ClO4S — CID 91942100

IUPACmethyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1C=CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClO4S/c1-17-13(16)12-8(6-7-18-12)2-3-9(15)10-4-5-11(14)19-10/h2-7H,1H3
InChIKeyKSEAWIVVLZIZRJ-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.68
Rot. Bonds4

About methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate

methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate (PubChem CID 91942100) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
PubChem CID91942100
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Namemethyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1C=CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9ClO4S/c1-17-13(16)12-8(6-7-18-12)2-3-9(15)10-4-5-11(14)19-10/h2-7H,1H3
InChIKeyKSEAWIVVLZIZRJ-UHFFFAOYSA-N
XLogP3.68
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoate
CID 3596046
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8856536
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 7946945
3-[4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 73064985
ethyl 4-[(E)-3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
CID 75535866
(E)-1-(5-chlorothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 5399146
(E)-1-(5-chlorothiophen-2-yl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 19556949
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
4-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]benzoic acid
CID 4565332
(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52683130
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate (CID 91942100) is methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate is COC(=O)c1occc1C=CC(=O)c1ccc(Cl)s1.
What is the InChIKey of methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate?
The InChIKey is KSEAWIVVLZIZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S/c1-17-13(16)12-8(6-7-18-12)2-3-9(15)10-4-5-11(14)19-10/h2-7H,1H3.
What are the key properties of methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate?
methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate has a molecular weight of 296.73 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(5-chlorothiophen-2-yl)-3-oxoprop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 91942100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).