N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide

C14H19N3O3S — CID 61213324

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2ccccc2SCC(N)=O)C1
InChIInChI=1S/C14H19N3O3S/c1-20-9-6-11(16-7-9)14(19)17-10-4-2-3-5-12(10)21-8-13(15)18/h2-5,9,11,16H,6-8H2,1H3,(H2,15,18)(H,17,19)
InChIKeyUCWMZNHMIPXYLJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.58
Rot. Bonds6

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 61213324) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID61213324
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2ccccc2SCC(N)=O)C1
InChIInChI=1S/C14H19N3O3S/c1-20-9-6-11(16-7-9)14(19)17-10-4-2-3-5-12(10)21-8-13(15)18/h2-5,9,11,16H,6-8H2,1H3,(H2,15,18)(H,17,19)
InChIKeyUCWMZNHMIPXYLJ-UHFFFAOYSA-N
XLogP0.58
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide (CID 61213324) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)Nc2ccccc2SCC(N)=O)C1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is UCWMZNHMIPXYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-20-9-6-11(16-7-9)14(19)17-10-4-2-3-5-12(10)21-8-13(15)18/h2-5,9,11,16H,6-8H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 61213324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).