(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate

C12H7Br2NO2S — CID 75268363

IUPAC(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)s1)Oc1cccnc1Br
InChIInChI=1S/C12H7Br2NO2S/c13-10-5-3-8(18-10)4-6-11(16)17-9-2-1-7-15-12(9)14/h1-7H
InChIKeyBIVLIHFUTBYWKQ-UHFFFAOYSA-N
MW389.07 g/mol
LogP4.29
Rot. Bonds3

About (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate

(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 75268363) has the molecular formula C12H7Br2NO2S and a molecular weight of 389.07 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID75268363
Molecular FormulaC12H7Br2NO2S
Molecular Weight389.07 g/mol
Exact Mass386.86
IUPAC Name(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc(Br)s1)Oc1cccnc1Br
InChIInChI=1S/C12H7Br2NO2S/c13-10-5-3-8(18-10)4-6-11(16)17-9-2-1-7-15-12(9)14/h1-7H
InChIKeyBIVLIHFUTBYWKQ-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.07
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate (CID 75268363) is (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate is O=C(C=Cc1ccc(Br)s1)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is BIVLIHFUTBYWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2NO2S/c13-10-5-3-8(18-10)4-6-11(16)17-9-2-1-7-15-12(9)14/h1-7H.
What are the key properties of (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate?
(2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 389.07 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 75268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).