(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C16H13ClO3S — CID 9211512

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c(C)s1
InChIInChI=1S/C16H13ClO3S/c1-9-5-12(10(2)21-9)14(18)4-3-11-6-13(17)16-15(7-11)19-8-20-16/h3-7H,8H2,1-2H3/b4-3+
InChIKeyJSXMFBUHYRBLLI-ONEGZZNKSA-N
MW320.80 g/mol
LogP4.64
Rot. Bonds3

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 9211512) has the molecular formula C16H13ClO3S and a molecular weight of 320.80 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID9211512
Molecular FormulaC16H13ClO3S
Molecular Weight320.80 g/mol
Exact Mass320.03
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c(C)s1
InChIInChI=1S/C16H13ClO3S/c1-9-5-12(10(2)21-9)14(18)4-3-11-6-13(17)16-15(7-11)19-8-20-16/h3-7H,8H2,1-2H3/b4-3+
InChIKeyJSXMFBUHYRBLLI-ONEGZZNKSA-N
XLogP4.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.64
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

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
N-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528886
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034061
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063219
(E)-3-[4-(dimethylamino)phenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 8727391
1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 9211512) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c(C)s1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is JSXMFBUHYRBLLI-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H13ClO3S/c1-9-5-12(10(2)21-9)14(18)4-3-11-6-13(17)16-15(7-11)19-8-20-16/h3-7H,8H2,1-2H3/b4-3+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 320.80 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 9211512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).