(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

C14H9ClO3S — CID 8895066

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClO3S/c15-14-6-5-13(19-14)10(16)3-1-9-2-4-11-12(7-9)18-8-17-11/h1-7H,8H2/b3-1+
InChIKeyBQSJOQFSBOPBRZ-HNQUOIGGSA-N
MW292.74 g/mol
LogP4.03
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 8895066) has the molecular formula C14H9ClO3S and a molecular weight of 292.74 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID8895066
Molecular FormulaC14H9ClO3S
Molecular Weight292.74 g/mol
Exact Mass292.00
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIInChI=1S/C14H9ClO3S/c15-14-6-5-13(19-14)10(16)3-1-9-2-4-11-12(7-9)18-8-17-11/h1-7H,8H2/b3-1+
InChIKeyBQSJOQFSBOPBRZ-HNQUOIGGSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 54.03
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

(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
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
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorothiophen-3-yl)sulfonylprop-2-enamide
CID 75363628
(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6148859
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(Z)-1,3-bis(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 92532745
1-(5-chlorothiophen-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 4611657

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 8895066) is (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(Cl)s1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is BQSJOQFSBOPBRZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C14H9ClO3S/c15-14-6-5-13(19-14)10(16)3-1-9-2-4-11-12(7-9)18-8-17-11/h1-7H,8H2/b3-1+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 292.74 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 8895066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).