(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide

C16H14ClNO3S — CID 43030249

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCc1cccs1
InChIInChI=1S/C16H14ClNO3S/c17-13-8-11(9-14-16(13)21-10-20-14)3-4-15(19)18-6-5-12-2-1-7-22-12/h1-4,7-9H,5-6,10H2,(H,18,19)/b4-3+
InChIKeyOIILGMPMAZXRJE-ONEGZZNKSA-N
MW335.81 g/mol
LogP3.50
Rot. Bonds5

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide (PubChem CID 43030249) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
PubChem CID43030249
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCc1cccs1
InChIInChI=1S/C16H14ClNO3S/c17-13-8-11(9-14-16(13)21-10-20-14)3-4-15(19)18-6-5-12-2-1-7-22-12/h1-4,7-9H,5-6,10H2,(H,18,19)/b4-3+
InChIKeyOIILGMPMAZXRJE-ONEGZZNKSA-N
XLogP3.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.50
H-Bond Donors ≤ 51
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-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51189616
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]prop-2-enamide
CID 8744549
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678064
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660845
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(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-phenylmethoxyprop-2-enamide
CID 9227583
N-[2-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 34447783

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide (CID 43030249) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide is O=C(/C=C/c1cc(Cl)c2c(c1)OCO2)NCCc1cccs1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
The InChIKey is OIILGMPMAZXRJE-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-13-8-11(9-14-16(13)21-10-20-14)3-4-15(19)18-6-5-12-2-1-7-22-12/h1-4,7-9H,5-6,10H2,(H,18,19)/b4-3+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide has a molecular weight of 335.81 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 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)-N-(2-thiophen-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 43030249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).