[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C18H21NO3S — CID 2413047

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H21NO3S/c1-13(2)19(11-15-7-5-4-6-8-15)16(20)12-22-18(21)17-14(3)9-10-23-17/h4-10,13H,11-12H2,1-3H3
InChIKeyNBDYNSGAEJXKQB-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.65
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2413047) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2413047
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C18H21NO3S/c1-13(2)19(11-15-7-5-4-6-8-15)16(20)12-22-18(21)17-14(3)9-10-23-17/h4-10,13H,11-12H2,1-3H3
InChIKeyNBDYNSGAEJXKQB-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2413047) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is NBDYNSGAEJXKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(2)19(11-15-7-5-4-6-8-15)16(20)12-22-18(21)17-14(3)9-10-23-17/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2413047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).