3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one

C13H8BBrF2O4S — CID 25141351

IUPAC3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one
SMILESCc1cc(OB(F)F)c(C(=O)/C=C/c2ccc(Br)s2)c(=O)o1
InChIInChI=1S/C13H8BBrF2O4S/c1-7-6-10(21-14(16)17)12(13(19)20-7)9(18)4-2-8-3-5-11(15)22-8/h2-6H,1H3/b4-2+
InChIKeyCDOFNTIXYCICOS-DUXPYHPUSA-N
MW388.98 g/mol
LogP3.97
Rot. Bonds5

About 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one

3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one (PubChem CID 25141351) has the molecular formula C13H8BBrF2O4S and a molecular weight of 388.98 g/mol. Its IUPAC name is 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one
PubChem CID25141351
Molecular FormulaC13H8BBrF2O4S
Molecular Weight388.98 g/mol
Exact Mass387.94
IUPAC Name3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one
SMILESCc1cc(OB(F)F)c(C(=O)/C=C/c2ccc(Br)s2)c(=O)o1
InChIInChI=1S/C13H8BBrF2O4S/c1-7-6-10(21-14(16)17)12(13(19)20-7)9(18)4-2-8-3-5-11(15)22-8/h2-6H,1H3/b4-2+
InChIKeyCDOFNTIXYCICOS-DUXPYHPUSA-N
XLogP3.97
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.98
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one 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 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one (CID 25141351) is 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one is Cc1cc(OB(F)F)c(C(=O)/C=C/c2ccc(Br)s2)c(=O)o1.
What is the InChIKey of 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one?
The InChIKey is CDOFNTIXYCICOS-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H8BBrF2O4S/c1-7-6-10(21-14(16)17)12(13(19)20-7)9(18)4-2-8-3-5-11(15)22-8/h2-6H,1H3/b4-2+.
What are the key properties of 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one?
3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one has a molecular weight of 388.98 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-4-difluoroboranyloxy-6-methylpyran-2-one is sourced from PubChem (CID 25141351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).