(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium

C21H28NO4PS — CID 140971613

IUPAC(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
SMILESCCOC(=O)C(C=[P+]([O-])CSc1ccc2ccccc2n1)(CC(C)C)OCC
InChIInChI=1S/C21H28NO4PS/c1-5-25-20(23)21(26-6-2,13-16(3)4)14-27(24)15-28-19-12-11-17-9-7-8-10-18(17)22-19/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyNKUIPZRBIKDMNC-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.23
Rot. Bonds10

About (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium

(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium (PubChem CID 140971613) has the molecular formula C21H28NO4PS and a molecular weight of 421.50 g/mol. Its IUPAC name is (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium.

Molecular Properties

Compound Name(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
PubChem CID140971613
Molecular FormulaC21H28NO4PS
Molecular Weight421.50 g/mol
Exact Mass421.15
IUPAC Name(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium
SMILESCCOC(=O)C(C=[P+]([O-])CSc1ccc2ccccc2n1)(CC(C)C)OCC
InChIInChI=1S/C21H28NO4PS/c1-5-25-20(23)21(26-6-2,13-16(3)4)14-27(24)15-28-19-12-11-17-9-7-8-10-18(17)22-19/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyNKUIPZRBIKDMNC-UHFFFAOYSA-N
XLogP4.23
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium 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

ethyl 2-quinolin-2-ylsulfanylpropanoate
CID 46302535
(6-ethoxy-3-methyl-6-oxohexyl)-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 57161559
[2-hydroxy-4-methyl-2-(quinolin-2-ylsulfanylmethoxycarbonyl)pentyl]-oxophosphanium
CID 173236069
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-2-ylsulfanylmethyl)-oxophosphanium
CID 67615408
[2-(cyclohexylmethyl)-3-ethoxy-3-oxopropyl]-oxo-(quinolin-2-ylsulfanylmethyl)phosphanium
CID 67764657
(1-ethoxy-2,4-dimethyl-1-oxopentan-2-yl)-(naphthalen-1-ylsulfanylmethyl)-oxophosphanium
CID 67615098
2-quinolin-2-ylsulfanylacetamide
CID 2056006
(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
CID 140971645
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818
methyl (2S)-2-phenyl-2-[(2-quinolin-2-ylsulfanylacetyl)amino]acetate
CID 7306493
3-quinolin-2-ylsulfanylpropanoic acid
CID 661670
ethyl 2-amino-3-quinolin-2-ylpropanoate
CID 5002488

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium?
The IUPAC name of (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium (CID 140971613) is (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium.
What is the SMILES notation for (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium?
The canonical SMILES for (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium is CCOC(=O)C(C=[P+]([O-])CSc1ccc2ccccc2n1)(CC(C)C)OCC.
What is the InChIKey of (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium?
The InChIKey is NKUIPZRBIKDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NO4PS/c1-5-25-20(23)21(26-6-2,13-16(3)4)14-27(24)15-28-19-12-11-17-9-7-8-10-18(17)22-19/h7-12,14,16H,5-6,13,15H2,1-4H3.
What are the key properties of (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium?
(2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium has a molecular weight of 421.50 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-ethoxycarbonyl-4-methylpentylidene)-oxido-(quinolin-2-ylsulfanylmethyl)phosphanium is sourced from PubChem (CID 140971613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).