(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid

C14H9BrO4S — CID 43343973

IUPAC(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Br)c2c(c1)OCO2)c1cccs1
InChIInChI=1S/C14H9BrO4S/c15-10-5-8(6-11-13(10)19-7-18-11)4-9(14(16)17)12-2-1-3-20-12/h1-6H,7H2,(H,16,17)/b9-4-
InChIKeyTVUAWUPCKYVTSN-WTKPLQERSA-N
MW353.19 g/mol
LogP3.86
Rot. Bonds3

About (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid

(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 43343973) has the molecular formula C14H9BrO4S and a molecular weight of 353.19 g/mol. Its IUPAC name is (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
PubChem CID43343973
Molecular FormulaC14H9BrO4S
Molecular Weight353.19 g/mol
Exact Mass351.94
IUPAC Name(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
SMILESO=C(O)/C(=C\c1cc(Br)c2c(c1)OCO2)c1cccs1
InChIInChI=1S/C14H9BrO4S/c15-10-5-8(6-11-13(10)19-7-18-11)4-9(14(16)17)12-2-1-3-20-12/h1-6H,7H2,(H,16,17)/b9-4-
InChIKeyTVUAWUPCKYVTSN-WTKPLQERSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.86
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-(3,5-dichlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 60789884
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
(E)-3-(2-chlorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43244503
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 9148154
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoroprop-2-enoic acid
CID 79727148
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
CID 9035164
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 46807531
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(Z)-3-(4-methylsulfanylphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 70201562
3-(4-chloro-3-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 76916085

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid (CID 43343973) is (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid is O=C(O)/C(=C\c1cc(Br)c2c(c1)OCO2)c1cccs1.
What is the InChIKey of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is TVUAWUPCKYVTSN-WTKPLQERSA-N. The full InChI is InChI=1S/C14H9BrO4S/c15-10-5-8(6-11-13(10)19-7-18-11)4-9(14(16)17)12-2-1-3-20-12/h1-6H,7H2,(H,16,17)/b9-4-.
What are the key properties of (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid?
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 353.19 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 43343973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).