S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate

C22H33NO5S — CID 146556735

IUPACS-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate
SMILESCOCOC(Cc1cc(OCCC2CC2)ccn1)(C(C)=O)C(C)CCSC(C)=O
InChIInChI=1S/C22H33NO5S/c1-16(9-12-29-18(3)25)22(17(2)24,28-15-26-4)14-20-13-21(7-10-23-20)27-11-8-19-5-6-19/h7,10,13,16,19H,5-6,8-9,11-12,14-15H2,1-4H3
InChIKeyXSWXTGRIYNFIKF-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.06
Rot. Bonds14

About S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate

S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate (PubChem CID 146556735) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate
PubChem CID146556735
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC NameS-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate
SMILESCOCOC(Cc1cc(OCCC2CC2)ccn1)(C(C)=O)C(C)CCSC(C)=O
InChIInChI=1S/C22H33NO5S/c1-16(9-12-29-18(3)25)22(17(2)24,28-15-26-4)14-20-13-21(7-10-23-20)27-11-8-19-5-6-19/h7,10,13,16,19H,5-6,8-9,11-12,14-15H2,1-4H3
InChIKeyXSWXTGRIYNFIKF-UHFFFAOYSA-N
XLogP4.06
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate 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

2-(chloromethyl)-4-(2-cyclopropylethoxy)pyridine;hydrochloride
CID 162326709
(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-[[4-(3-cyclopropylpropoxy)-2-pyridinyl]methyl]-2-hydroxybutanoic acid
CID 130185014
N-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]cyclopropanamine
CID 114157961
(3R,4S)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(diiodophosphanylsulfanyloxymethyl)-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
CID 139513895
(3R,4R)-4-(cyclobutylmethylsulfanylmethyl)-3-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-3-(methoxymethoxy)-1-(methoxymethyl)azetidin-2-one
CID 139513891
4-(2-cyclopropylethoxy)pyridine
CID 174949801
[4-(2-methoxyethoxy)-2-pyridinyl]methanamine
CID 62292533
2-(methoxymethoxy)-3-(methoxymethylamino)-5-methyl-2-[[4-[2-(1-methylcyclopropyl)ethoxy]-2-pyridinyl]methyl]hexanal
CID 126762621
(5R,6S)-5-[[(6R)-6-(2-cyclopropylethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]methyl]-7-hydroxy-1-methoxy-5-(methoxymethoxy)-6-methylhept-2-yn-4-one
CID 131993384
S-[(4-methoxy-3-methyl-2-pyridinyl)methyl] ethanethioate
CID 22151433
N-[[4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]methyl]ethanamine
CID 104566339
N-[[4-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]methyl]propan-2-amine
CID 104566433

Frequently Asked Questions

What is the IUPAC name of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
The IUPAC name of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate (CID 146556735) is S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate.
What is the SMILES notation for S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
The canonical SMILES for S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate is COCOC(Cc1cc(OCCC2CC2)ccn1)(C(C)=O)C(C)CCSC(C)=O.
What is the InChIKey of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
The InChIKey is XSWXTGRIYNFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-16(9-12-29-18(3)25)22(17(2)24,28-15-26-4)14-20-13-21(7-10-23-20)27-11-8-19-5-6-19/h7,10,13,16,19H,5-6,8-9,11-12,14-15H2,1-4H3.
What are the key properties of S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate?
S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate has a molecular weight of 423.58 g/mol, XLogP of 4.06, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[4-(2-cyclopropylethoxy)-2-pyridinyl]methyl]-4-(methoxymethoxy)-3-methyl-5-oxohexyl] ethanethioate is sourced from PubChem (CID 146556735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).