methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate

C17H25NO4S2 — CID 134929980

IUPACmethyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SCCC(=O)N(C)C)c1ccccc1OC
InChIInChI=1S/C17H25NO4S2/c1-18(2)15(19)9-11-23-17(24-12-10-16(20)22-4)13-7-5-6-8-14(13)21-3/h5-8,17H,9-12H2,1-4H3
InChIKeySZTUGUOBPMRLLT-UHFFFAOYSA-N
MW371.52 g/mol
LogP3.20
Rot. Bonds10

About methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate

methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate (PubChem CID 134929980) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate
PubChem CID134929980
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Namemethyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(SCCC(=O)N(C)C)c1ccccc1OC
InChIInChI=1S/C17H25NO4S2/c1-18(2)15(19)9-11-23-17(24-12-10-16(20)22-4)13-7-5-6-8-14(13)21-3/h5-8,17H,9-12H2,1-4H3
InChIKeySZTUGUOBPMRLLT-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate with MolForge

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Related Compounds

1-[bis(propylsulfanyl)methyl]-2-methoxybenzene
CID 15503381
2-[1-(2-methoxyphenyl)ethylamino]-N,N-dimethylacetamide
CID 43214134
methyl 3-[acetylsulfanyl-(3-methoxyphenyl)methyl]sulfanylpropanoate
CID 19885437
methyl 3-(2-fluoro-3-methoxyphenyl)sulfanylpropanoate
CID 155035663
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
5-(5-fluoro-2-methoxyphenyl)-5-hydroxy-N,N-dimethylpentanamide
CID 112511084
methyl 3-[(R)-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[3-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoate
CID 93477630
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea
CID 122566053
methyl 4-(2-bromophenyl)-4-(dimethylamino)butanoate
CID 116910322
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
2-(butan-2-ylamino)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 60939770
methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
CID 55021558

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate (CID 134929980) is methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate is COC(=O)CCSC(SCCC(=O)N(C)C)c1ccccc1OC.
What is the InChIKey of methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate?
The InChIKey is SZTUGUOBPMRLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-18(2)15(19)9-11-23-17(24-12-10-16(20)22-4)13-7-5-6-8-14(13)21-3/h5-8,17H,9-12H2,1-4H3.
What are the key properties of methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate?
methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate has a molecular weight of 371.52 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-(2-methoxyphenyl)methyl]sulfanylpropanoate is sourced from PubChem (CID 134929980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).