ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate

C17H19NO3S2 — CID 163752559

IUPACethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(SC)s1
InChIInChI=1S/C17H19NO3S2/c1-3-21-15(19)12-18(11-13-7-5-4-6-8-13)17(20)14-9-10-16(22-2)23-14/h4-10H,3,11-12H2,1-2H3
InChIKeyNCEWRFNOKZLCPT-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.68
Rot. Bonds7

About ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate

ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate (PubChem CID 163752559) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate
PubChem CID163752559
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Nameethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(SC)s1
InChIInChI=1S/C17H19NO3S2/c1-3-21-15(19)12-18(11-13-7-5-4-6-8-13)17(20)14-9-10-16(22-2)23-14/h4-10H,3,11-12H2,1-2H3
InChIKeyNCEWRFNOKZLCPT-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate (CID 163752559) is ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(SC)s1.
What is the InChIKey of ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate?
The InChIKey is NCEWRFNOKZLCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-3-21-15(19)12-18(11-13-7-5-4-6-8-13)17(20)14-9-10-16(22-2)23-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate?
ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate has a molecular weight of 349.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(5-methylsulfanylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 163752559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).