1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine

C17H19NS — CID 162394541

IUPAC1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine
SMILESC/C=C(\C)c1ccc(-c2ccc(N3CCC3)cc2)s1
InChIInChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+
InChIKeyUJDWZSVKXHLFTM-QLKAYGNNSA-N
MW269.41 g/mol
LogP5.05
Rot. Bonds3

About 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine

1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine (PubChem CID 162394541) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine.

Molecular Properties

Compound Name1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine
PubChem CID162394541
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine
SMILESC/C=C(\C)c1ccc(-c2ccc(N3CCC3)cc2)s1
InChIInChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+
InChIKeyUJDWZSVKXHLFTM-QLKAYGNNSA-N
XLogP5.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine?
The IUPAC name of 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine (CID 162394541) is 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine.
What is the SMILES notation for 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine?
The canonical SMILES for 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine is C/C=C(\C)c1ccc(-c2ccc(N3CCC3)cc2)s1.
What is the InChIKey of 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine?
The InChIKey is UJDWZSVKXHLFTM-QLKAYGNNSA-N. The full InChI is InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+.
What are the key properties of 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine?
1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine has a molecular weight of 269.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(E)-but-2-en-2-yl]thiophen-2-yl]phenyl]azetidine is sourced from PubChem (CID 162394541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).