3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C15H12BrNO3S — CID 76617068

IUPAC3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(C=Cc1cc(Br)cs1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12BrNO3S/c16-10-7-12(21-9-10)2-4-15(18)17-11-1-3-13-14(8-11)20-6-5-19-13/h1-4,7-9H,5-6H2,(H,17,18)
InChIKeyBVYMQKGQLAALDY-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.93
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 76617068) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID76617068
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESO=C(C=Cc1cc(Br)cs1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12BrNO3S/c16-10-7-12(21-9-10)2-4-15(18)17-11-1-3-13-14(8-11)20-6-5-19-13/h1-4,7-9H,5-6H2,(H,17,18)
InChIKeyBVYMQKGQLAALDY-UHFFFAOYSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.93
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)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
3-(2,6-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4198574
(E)-3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 895562
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
3-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxamide
CID 47220492
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 76617229
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide
CID 26712250
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-2-enamide
CID 78906680
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 76617068) is 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is O=C(C=Cc1cc(Br)cs1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is BVYMQKGQLAALDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-10-7-12(21-9-10)2-4-15(18)17-11-1-3-13-14(8-11)20-6-5-19-13/h1-4,7-9H,5-6H2,(H,17,18).
What are the key properties of 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 366.24 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 76617068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).