(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one

C11H13NOS — CID 110540726

IUPAC(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCN1CCC(=O)/C(=C/c2cccs2)C1
InChIInChI=1S/C11H13NOS/c1-12-5-4-11(13)9(8-12)7-10-3-2-6-14-10/h2-3,6-7H,4-5,8H2,1H3/b9-7+
InChIKeyRZQXXCNYOPTWTQ-VQHVLOKHSA-N
MW207.30 g/mol
LogP2.04
Rot. Bonds1

About (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one

(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one (PubChem CID 110540726) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
PubChem CID110540726
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one
SMILESCN1CCC(=O)/C(=C/c2cccs2)C1
InChIInChI=1S/C11H13NOS/c1-12-5-4-11(13)9(8-12)7-10-3-2-6-14-10/h2-3,6-7H,4-5,8H2,1H3/b9-7+
InChIKeyRZQXXCNYOPTWTQ-VQHVLOKHSA-N
XLogP2.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 110540652
(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 110539824
2-[[2-(thiophen-2-ylmethylidene)cyclohexylidene]methyl]thiophene
CID 139178721
(1S,3Z,5S)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 6858993
(1R,3Z,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 915771
3-(thiophen-2-ylmethylidene)oxolane-2,5-dione
CID 54381733
(1R,3E,5R)-3,7-bis(thiophen-2-ylmethylidene)bicyclo[3.3.1]nonane-2,6-dione
CID 744502
(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6055200
5,5-dimethyl-2-(thiophen-2-ylmethylidene)cyclohexane-1,3-dione
CID 4090766
(8Z)-6-methyl-2-oxo-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-5,7-dihydro-1H-1,6-naphthyridine-3-carbonitrile
CID 6477639
2,3-bis(thiophen-2-ylmethylidene)piperidin-4-one
CID 174967109
2-[[4-(dimethylamino)phenyl]methylidene]-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
CID 3808078

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one (CID 110540726) is (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one is CN1CCC(=O)/C(=C/c2cccs2)C1.
What is the InChIKey of (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one?
The InChIKey is RZQXXCNYOPTWTQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H13NOS/c1-12-5-4-11(13)9(8-12)7-10-3-2-6-14-10/h2-3,6-7H,4-5,8H2,1H3/b9-7+.
What are the key properties of (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one?
(3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one has a molecular weight of 207.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(thiophen-2-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 110540726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).