S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate

C19H21NO4S — CID 2354752

IUPACS-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate
SMILESCOc1ccc(CCNC(=O)CSC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H21NO4S/c1-23-16-9-8-14(12-17(16)24-2)10-11-20-18(21)13-25-19(22)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyFEWMBZRBNSZIPO-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.94
Rot. Bonds8

About S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate

S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate (PubChem CID 2354752) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate
PubChem CID2354752
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameS-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate
SMILESCOc1ccc(CCNC(=O)CSC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H21NO4S/c1-23-16-9-8-14(12-17(16)24-2)10-11-20-18(21)13-25-19(22)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyFEWMBZRBNSZIPO-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate (CID 2354752) is S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate is COc1ccc(CCNC(=O)CSC(=O)c2ccccc2)cc1OC.
What is the InChIKey of S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is FEWMBZRBNSZIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-23-16-9-8-14(12-17(16)24-2)10-11-20-18(21)13-25-19(22)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate?
S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 359.45 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 2354752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).