6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C18H20N2O4S2 — CID 129327538

IUPAC6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3C[C@H](CO)[C@H](c4ccsc4)C3)ccc2N1
InChIInChI=1S/C18H20N2O4S2/c21-10-14-8-20(9-16(14)13-5-6-25-11-13)26(23,24)15-2-3-17-12(7-15)1-4-18(22)19-17/h2-3,5-7,11,14,16,21H,1,4,8-10H2,(H,19,22)/t14-,16+/m1/s1
InChIKeyVDBFOSCQKPVSJD-ZBFHGGJFSA-N
MW392.50 g/mol
LogP2.03
Rot. Bonds4

About 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 129327538) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID129327538
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3C[C@H](CO)[C@H](c4ccsc4)C3)ccc2N1
InChIInChI=1S/C18H20N2O4S2/c21-10-14-8-20(9-16(14)13-5-6-25-11-13)26(23,24)15-2-3-17-12(7-15)1-4-18(22)19-17/h2-3,5-7,11,14,16,21H,1,4,8-10H2,(H,19,22)/t14-,16+/m1/s1
InChIKeyVDBFOSCQKPVSJD-ZBFHGGJFSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 129326092
4-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonylbenzamide
CID 129472794
[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430108
[(3R,4R)-1-pyridin-3-ylsulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399729
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 7012461
[(3R,4R)-1-(2,5-dimethylfuran-3-yl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399758
[(3S,4R)-1-(azepan-1-ylsulfonyl)-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430131
6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 3648361
[(3R,4S)-1-(3-methoxythiophen-2-yl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430128
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
[(3R,4S)-1-[1-(oxan-4-yl)pyrazol-4-yl]sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129399726
[(3R,4R)-1-morpholin-4-ylsulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129327314

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 129327538) is 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(S(=O)(=O)N3C[C@H](CO)[C@H](c4ccsc4)C3)ccc2N1.
What is the InChIKey of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VDBFOSCQKPVSJD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c21-10-14-8-20(9-16(14)13-5-6-25-11-13)26(23,24)15-2-3-17-12(7-15)1-4-18(22)19-17/h2-3,5-7,11,14,16,21H,1,4,8-10H2,(H,19,22)/t14-,16+/m1/s1.
What are the key properties of 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 392.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 129327538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).