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

C16H16BrNO2S — CID 31701200

IUPAC(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H16BrNO2S/c1-20-11-10-18-16(19)9-7-14-6-8-15(21-14)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3,(H,18,19)/b9-7+
InChIKeyLHLPWFAFIVCLOJ-VQHVLOKHSA-N
MW366.28 g/mol
LogP3.95
Rot. Bonds6

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

(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 31701200) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
PubChem CID31701200
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H16BrNO2S/c1-20-11-10-18-16(19)9-7-14-6-8-15(21-14)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3,(H,18,19)/b9-7+
InChIKeyLHLPWFAFIVCLOJ-VQHVLOKHSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide (CID 31701200) is (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C=C/c1ccc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is LHLPWFAFIVCLOJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-20-11-10-18-16(19)9-7-14-6-8-15(21-14)12-2-4-13(17)5-3-12/h2-9H,10-11H2,1H3,(H,18,19)/b9-7+.
What are the key properties of (E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 366.28 g/mol, XLogP of 3.95, 6 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-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 31701200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).