3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide

C24H30N2O2S2 — CID 4227461

IUPAC3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide
SMILESCC1(C)CC(NC(=O)C=Cc2cccs2)CC(C)(CNC(=O)C=Cc2cccs2)C1
InChIInChI=1S/C24H30N2O2S2/c1-23(2)14-18(26-22(28)11-9-20-7-5-13-30-20)15-24(3,16-23)17-25-21(27)10-8-19-6-4-12-29-19/h4-13,18H,14-17H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPUTKUQVXBZPRCH-UHFFFAOYSA-N
MW442.65 g/mol
LogP5.35
Rot. Bonds7

About 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide

3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide (PubChem CID 4227461) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide
PubChem CID4227461
Molecular FormulaC24H30N2O2S2
Molecular Weight442.65 g/mol
Exact Mass442.17
IUPAC Name3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide
SMILESCC1(C)CC(NC(=O)C=Cc2cccs2)CC(C)(CNC(=O)C=Cc2cccs2)C1
InChIInChI=1S/C24H30N2O2S2/c1-23(2)14-18(26-22(28)11-9-20-7-5-13-30-20)15-24(3,16-23)17-25-21(27)10-8-19-6-4-12-29-19/h4-13,18H,14-17H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPUTKUQVXBZPRCH-UHFFFAOYSA-N
XLogP5.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methylfuran-2-yl)-N-[[(1R,5R)-1,3,3-trimethyl-5-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]cyclohexyl]methyl]prop-2-enamide
CID 27528633
3-thiophen-2-yl-N-[(1-thiophen-2-ylcyclopentyl)methyl]prop-2-enamide
CID 71960903
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 115362327
N-[(3S)-pyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 79688551
(E)-N-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 110208296
N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 111486609
(E)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 91817472
N-[2-(cyclopropylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 76948189
(E)-N-[(3R)-piperidin-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 104645422
(Z)-N-[(1S,2R)-2-methylcyclohexyl]-3-thiophen-2-ylprop-2-enamide
CID 92909639
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide?
The IUPAC name of 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide (CID 4227461) is 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide?
The canonical SMILES for 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide is CC1(C)CC(NC(=O)C=Cc2cccs2)CC(C)(CNC(=O)C=Cc2cccs2)C1.
What is the InChIKey of 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide?
The InChIKey is PUTKUQVXBZPRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-23(2)14-18(26-22(28)11-9-20-7-5-13-30-20)15-24(3,16-23)17-25-21(27)10-8-19-6-4-12-29-19/h4-13,18H,14-17H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide?
3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide has a molecular weight of 442.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-N-[[1,3,3-trimethyl-5-(3-thiophen-2-ylprop-2-enoylamino)cyclohexyl]methyl]prop-2-enamide is sourced from PubChem (CID 4227461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).