3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one

C20H28N2O4S2 — CID 157244439

IUPAC3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
SMILESCCc1cc(-c2ccc(S(=O)(=O)CCCN3CCC[C@@H]3CO)s2)c(C)[nH]c1=O
InChIInChI=1S/C20H28N2O4S2/c1-3-15-12-17(14(2)21-20(15)24)18-7-8-19(27-18)28(25,26)11-5-10-22-9-4-6-16(22)13-23/h7-8,12,16,23H,3-6,9-11,13H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyAVOXJGWYCDGFNC-MRXNPFEDSA-N
MW424.59 g/mol
LogP2.59
Rot. Bonds8

About 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one

3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one (PubChem CID 157244439) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
PubChem CID157244439
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC Name3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
SMILESCCc1cc(-c2ccc(S(=O)(=O)CCCN3CCC[C@@H]3CO)s2)c(C)[nH]c1=O
InChIInChI=1S/C20H28N2O4S2/c1-3-15-12-17(14(2)21-20(15)24)18-7-8-19(27-18)28(25,26)11-5-10-22-9-4-6-16(22)13-23/h7-8,12,16,23H,3-6,9-11,13H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyAVOXJGWYCDGFNC-MRXNPFEDSA-N
XLogP2.59
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]thiophene-2-sulfonamide;hydrochloride
CID 71082906
3-ethyl-5-[5-[(1-ethylpyrrolidin-2-yl)methylamino]sulfanylthiophen-2-yl]-6-methyl-1H-pyridin-2-one
CID 143120478
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-methyl-N-piperidin-4-ylthiophene-2-sulfonamide
CID 11561062
5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)-N-(piperidin-4-ylmethyl)thiophene-2-sulfonamide
CID 58808675
N-(1-benzylpiperidin-4-yl)-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide
CID 11533544
4-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methyl-2H-isoquinolin-1-one
CID 23084624
ethane;3-ethyl-5-[5-[(3-methoxypiperidin-1-yl)methyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one
CID 143120430
N-[2-(3,5-difluorophenyl)ethyl]-5-(5-ethyl-2-methyl-6-oxo-1H-pyridin-3-yl)thiophene-2-sulfonamide
CID 86610353
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one (CID 157244439) is 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one is CCc1cc(-c2ccc(S(=O)(=O)CCCN3CCC[C@@H]3CO)s2)c(C)[nH]c1=O.
What is the InChIKey of 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one?
The InChIKey is AVOXJGWYCDGFNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-3-15-12-17(14(2)21-20(15)24)18-7-8-19(27-18)28(25,26)11-5-10-22-9-4-6-16(22)13-23/h7-8,12,16,23H,3-6,9-11,13H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one?
3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one has a molecular weight of 424.59 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[5-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propylsulfonyl]thiophen-2-yl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 157244439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).