(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one

C19H26O2S — CID 59052704

IUPAC(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one
SMILESCCC1=C(CC)[C@](CC)(C(=O)c2cccs2)C(=O)[C@@]1(C)CC
InChIInChI=1S/C19H26O2S/c1-6-13-14(7-2)19(9-4,17(21)18(13,5)8-3)16(20)15-11-10-12-22-15/h10-12H,6-9H2,1-5H3/t18-,19+/m0/s1
InChIKeyBOWNLUNVZIKICL-RBUKOAKNSA-N
MW318.48 g/mol
LogP5.44
Rot. Bonds6

About (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one

(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one (PubChem CID 59052704) has the molecular formula C19H26O2S and a molecular weight of 318.48 g/mol. Its IUPAC name is (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one.

Molecular Properties

Compound Name(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one
PubChem CID59052704
Molecular FormulaC19H26O2S
Molecular Weight318.48 g/mol
Exact Mass318.17
IUPAC Name(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one
SMILESCCC1=C(CC)[C@](CC)(C(=O)c2cccs2)C(=O)[C@@]1(C)CC
InChIInChI=1S/C19H26O2S/c1-6-13-14(7-2)19(9-4,17(21)18(13,5)8-3)16(20)15-11-10-12-22-15/h10-12H,6-9H2,1-5H3/t18-,19+/m0/s1
InChIKeyBOWNLUNVZIKICL-RBUKOAKNSA-N
XLogP5.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)-thiophen-2-ylmethanone
CID 134978135
1-thiophen-2-ylpropan-1-one
CID 26179
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
sodium thiophene-2-carboxylate
CID 23672340
N-[(2,6-diethylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187822
2,2-dimethyl-6-(2-oxo-2-thiophen-2-ylethyl)-1,3-dioxin-4-one
CID 11265236
(2-methylpiperidin-2-yl)-thiophen-2-ylmethanone
CID 116614225
(4,4-diethylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 64592496
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(E)-3-ethoxy-1-thiophen-2-ylprop-2-en-1-one
CID 15669497
2-chloro-2-ethyl-1-thiophen-2-ylbutan-1-one
CID 45081139
2-ethoxy-1-thiophen-2-ylethanone
CID 43799570

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one?
The IUPAC name of (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one (CID 59052704) is (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one.
What is the SMILES notation for (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one?
The canonical SMILES for (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one is CCC1=C(CC)[C@](CC)(C(=O)c2cccs2)C(=O)[C@@]1(C)CC.
What is the InChIKey of (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one?
The InChIKey is BOWNLUNVZIKICL-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H26O2S/c1-6-13-14(7-2)19(9-4,17(21)18(13,5)8-3)16(20)15-11-10-12-22-15/h10-12H,6-9H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one?
(2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one has a molecular weight of 318.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,3,4,5-tetraethyl-2-methyl-5-(thiophene-2-carbonyl)cyclopent-3-en-1-one is sourced from PubChem (CID 59052704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).