O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate

C20H33NO4S — CID 88798703

IUPACO-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate
SMILESCCOCCCC(C=C=O)(NCCC(=O)C1CCCCC1)C(=S)OCC
InChIInChI=1S/C20H33NO4S/c1-3-24-16-8-12-20(13-15-22,19(26)25-4-2)21-14-11-18(23)17-9-6-5-7-10-17/h13,17,21H,3-12,14,16H2,1-2H3
InChIKeyYQDGCLGFPBFMKO-UHFFFAOYSA-N
MW383.55 g/mol
LogP3.42
Rot. Bonds13

About O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate

O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate (PubChem CID 88798703) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate.

Molecular Properties

Compound NameO-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate
PubChem CID88798703
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC NameO-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate
SMILESCCOCCCC(C=C=O)(NCCC(=O)C1CCCCC1)C(=S)OCC
InChIInChI=1S/C20H33NO4S/c1-3-24-16-8-12-20(13-15-22,19(26)25-4-2)21-14-11-18(23)17-9-6-5-7-10-17/h13,17,21H,3-12,14,16H2,1-2H3
InChIKeyYQDGCLGFPBFMKO-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate?
The IUPAC name of O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate (CID 88798703) is O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate.
What is the SMILES notation for O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate?
The canonical SMILES for O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate is CCOCCCC(C=C=O)(NCCC(=O)C1CCCCC1)C(=S)OCC.
What is the InChIKey of O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate?
The InChIKey is YQDGCLGFPBFMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-3-24-16-8-12-20(13-15-22,19(26)25-4-2)21-14-11-18(23)17-9-6-5-7-10-17/h13,17,21H,3-12,14,16H2,1-2H3.
What are the key properties of O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate?
O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate has a molecular weight of 383.55 g/mol, XLogP of 3.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-[(3-cyclohexyl-3-oxopropyl)amino]-5-ethoxy-2-(2-oxoethenyl)pentanethioate is sourced from PubChem (CID 88798703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).