potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate

C20H32KNO3S — CID 159557704

IUPACpotassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCOC(=O)C=C1CCC(c2cccs2)(N(C)C)CC1.[K+]
InChIInChI=1S/C16H23NO2S.C4H9O.K/c1-4-19-15(18)12-13-7-9-16(10-8-13,17(2)3)14-6-5-11-20-14;1-4(2,3)5;/h5-6,11-12H,4,7-10H2,1-3H3;1-3H3;/q;-1;+1/b13-12-;;
InChIKeyBCMZJDOBDNOSQI-RWYDNECBSA-N
MW405.65 g/mol
LogP0.72
Rot. Bonds4

About potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate

potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate (PubChem CID 159557704) has the molecular formula C20H32KNO3S and a molecular weight of 405.65 g/mol. Its IUPAC name is potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate.

Molecular Properties

Compound Namepotassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate
PubChem CID159557704
Molecular FormulaC20H32KNO3S
Molecular Weight405.65 g/mol
Exact Mass405.17
IUPAC Namepotassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate
SMILESCC(C)(C)[O-].CCOC(=O)C=C1CCC(c2cccs2)(N(C)C)CC1.[K+]
InChIInChI=1S/C16H23NO2S.C4H9O.K/c1-4-19-15(18)12-13-7-9-16(10-8-13,17(2)3)14-6-5-11-20-14;1-4(2,3)5;/h5-6,11-12H,4,7-10H2,1-3H3;1-3H3;/q;-1;+1/b13-12-;;
InChIKeyBCMZJDOBDNOSQI-RWYDNECBSA-N
XLogP0.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate?
The IUPAC name of potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate (CID 159557704) is potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate.
What is the SMILES notation for potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate?
The canonical SMILES for potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate is CC(C)(C)[O-].CCOC(=O)C=C1CCC(c2cccs2)(N(C)C)CC1.[K+].
What is the InChIKey of potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate?
The InChIKey is BCMZJDOBDNOSQI-RWYDNECBSA-N. The full InChI is InChI=1S/C16H23NO2S.C4H9O.K/c1-4-19-15(18)12-13-7-9-16(10-8-13,17(2)3)14-6-5-11-20-14;1-4(2,3)5;/h5-6,11-12H,4,7-10H2,1-3H3;1-3H3;/q;-1;+1/b13-12-;;.
What are the key properties of potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate?
potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate has a molecular weight of 405.65 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;ethyl 2-[4-(dimethylamino)-4-thiophen-2-ylcyclohexylidene]acetate;2-methylpropan-2-olate is sourced from PubChem (CID 159557704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).