(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide

C15H9BrN2O3S — CID 19629277

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H9BrN2O3S/c16-14-4-2-11(22-14)5-9(7-17)15(19)18-10-1-3-12-13(6-10)21-8-20-12/h1-6H,8H2,(H,18,19)/b9-5+
InChIKeyVXEKUIFKTRDWHM-WEVVVXLNSA-N
MW377.22 g/mol
LogP3.78
Rot. Bonds3

About (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide (PubChem CID 19629277) has the molecular formula C15H9BrN2O3S and a molecular weight of 377.22 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
PubChem CID19629277
Molecular FormulaC15H9BrN2O3S
Molecular Weight377.22 g/mol
Exact Mass375.95
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H9BrN2O3S/c16-14-4-2-11(22-14)5-9(7-17)15(19)18-10-1-3-12-13(6-10)21-8-20-12/h1-6H,8H2,(H,18,19)/b9-5+
InChIKeyVXEKUIFKTRDWHM-WEVVVXLNSA-N
XLogP3.78
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 6213540
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 18274571
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
2-cyano-3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 3394809
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6164143
(Z)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-quinoxalin-2-ylprop-2-enamide
CID 17373499
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 17371848
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide (CID 19629277) is (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide is N#C/C(=C\c1ccc(Br)s1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide?
The InChIKey is VXEKUIFKTRDWHM-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H9BrN2O3S/c16-14-4-2-11(22-14)5-9(7-17)15(19)18-10-1-3-12-13(6-10)21-8-20-12/h1-6H,8H2,(H,18,19)/b9-5+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 377.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 19629277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).