1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one

C16H22N2O3S — CID 124626760

IUPAC1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one
SMILESC[C@@H](CN1CCCC1=O)N[C@@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N2O3S/c1-12(11-18-9-4-7-16(18)19)17-14-8-10-22(20,21)15-6-3-2-5-13(14)15/h2-3,5-6,12,14,17H,4,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyNMRQJQMUUMKXHY-GXTWGEPZSA-N
MW322.43 g/mol
LogP1.51
Rot. Bonds4

About 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one

1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 124626760) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID124626760
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one
SMILESC[C@@H](CN1CCCC1=O)N[C@@H]1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H22N2O3S/c1-12(11-18-9-4-7-16(18)19)17-14-8-10-22(20,21)15-6-3-2-5-13(14)15/h2-3,5-6,12,14,17H,4,7-11H2,1H3/t12-,14+/m0/s1
InChIKeyNMRQJQMUUMKXHY-GXTWGEPZSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one (CID 124626760) is 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one is C[C@@H](CN1CCCC1=O)N[C@@H]1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is NMRQJQMUUMKXHY-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(11-18-9-4-7-16(18)19)17-14-8-10-22(20,21)15-6-3-2-5-13(14)15/h2-3,5-6,12,14,17H,4,7-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one?
1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 322.43 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 124626760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).