[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C21H27NO3S — CID 30401199

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)CCC2)NCCC1=CCCCC1
InChIInChI=1S/C21H27NO3S/c23-20(22-12-11-16-5-2-1-3-6-16)14-25-21(24)15-26-19-10-9-17-7-4-8-18(17)13-19/h5,9-10,13H,1-4,6-8,11-12,14-15H2,(H,22,23)
InChIKeyCCNVPGORAZRZPI-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.82
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 30401199) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID30401199
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)CCC2)NCCC1=CCCCC1
InChIInChI=1S/C21H27NO3S/c23-20(22-12-11-16-5-2-1-3-6-16)14-25-21(24)15-26-19-10-9-17-7-4-8-18(17)13-19/h5,9-10,13H,1-4,6-8,11-12,14-15H2,(H,22,23)
InChIKeyCCNVPGORAZRZPI-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate 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

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596756
[2-oxo-2-(propylamino)ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596639
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596397
2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79130783
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9319270
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401043
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597363
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597414
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 30401199) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is O=C(COC(=O)CSc1ccc2c(c1)CCC2)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is CCNVPGORAZRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c23-20(22-12-11-16-5-2-1-3-6-16)14-25-21(24)15-26-19-10-9-17-7-4-8-18(17)13-19/h5,9-10,13H,1-4,6-8,11-12,14-15H2,(H,22,23).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 373.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 30401199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).