(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide

C18H18BrNO2S — CID 56559374

IUPAC(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Br)cc2)s1)NC1CCCOC1
InChIInChI=1S/C18H18BrNO2S/c19-14-5-3-13(4-6-14)17-9-7-16(23-17)8-10-18(21)20-15-2-1-11-22-12-15/h3-10,15H,1-2,11-12H2,(H,20,21)/b10-8+
InChIKeyGZJDDMGXUGEZCW-CSKARUKUSA-N
MW392.32 g/mol
LogP4.49
Rot. Bonds4

About (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide (PubChem CID 56559374) has the molecular formula C18H18BrNO2S and a molecular weight of 392.32 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide
PubChem CID56559374
Molecular FormulaC18H18BrNO2S
Molecular Weight392.32 g/mol
Exact Mass391.02
IUPAC Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(Br)cc2)s1)NC1CCCOC1
InChIInChI=1S/C18H18BrNO2S/c19-14-5-3-13(4-6-14)17-9-7-16(23-17)8-10-18(21)20-15-2-1-11-22-12-15/h3-10,15H,1-2,11-12H2,(H,20,21)/b10-8+
InChIKeyGZJDDMGXUGEZCW-CSKARUKUSA-N
XLogP4.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide (CID 56559374) is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Br)cc2)s1)NC1CCCOC1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide?
The InChIKey is GZJDDMGXUGEZCW-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18BrNO2S/c19-14-5-3-13(4-6-14)17-9-7-16(23-17)8-10-18(21)20-15-2-1-11-22-12-15/h3-10,15H,1-2,11-12H2,(H,20,21)/b10-8+.
What are the key properties of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide?
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide has a molecular weight of 392.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(oxan-3-yl)prop-2-enamide is sourced from PubChem (CID 56559374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).