(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one

C17H17NOS2 — CID 53327701

IUPAC(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CNC/C(=C\c3ccc(C)s3)C2=O)s1
InChIInChI=1S/C17H17NOS2/c1-11-3-5-15(20-11)7-13-9-18-10-14(17(13)19)8-16-6-4-12(2)21-16/h3-8,18H,9-10H2,1-2H3/b13-7+,14-8+
InChIKeyQJEOPPOVNQRHSW-FNCQTZNRSA-N
MW315.46 g/mol
LogP4.07
Rot. Bonds2

About (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one

(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one (PubChem CID 53327701) has the molecular formula C17H17NOS2 and a molecular weight of 315.46 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one
PubChem CID53327701
Molecular FormulaC17H17NOS2
Molecular Weight315.46 g/mol
Exact Mass315.08
IUPAC Name(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CNC/C(=C\c3ccc(C)s3)C2=O)s1
InChIInChI=1S/C17H17NOS2/c1-11-3-5-15(20-11)7-13-9-18-10-14(17(13)19)8-16-6-4-12(2)21-16/h3-8,18H,9-10H2,1-2H3/b13-7+,14-8+
InChIKeyQJEOPPOVNQRHSW-FNCQTZNRSA-N
XLogP4.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one (CID 53327701) is (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)s3)C2=O)s1.
What is the InChIKey of (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one?
The InChIKey is QJEOPPOVNQRHSW-FNCQTZNRSA-N. The full InChI is InChI=1S/C17H17NOS2/c1-11-3-5-15(20-11)7-13-9-18-10-14(17(13)19)8-16-6-4-12(2)21-16/h3-8,18H,9-10H2,1-2H3/b13-7+,14-8+.
What are the key properties of (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one has a molecular weight of 315.46 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(5-methylthiophen-2-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 53327701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).