(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone

C13H19NO3S — CID 106671858

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
SMILESCCCc1cc(C(=O)N2CC(O)C(O)C2)sc1C
InChIInChI=1S/C13H19NO3S/c1-3-4-9-5-12(18-8(9)2)13(17)14-6-10(15)11(16)7-14/h5,10-11,15-16H,3-4,6-7H2,1-2H3
InChIKeyTVWLOZWISQVXBD-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.19
Rot. Bonds3

About (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone

(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone (PubChem CID 106671858) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
PubChem CID106671858
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
SMILESCCCc1cc(C(=O)N2CC(O)C(O)C2)sc1C
InChIInChI=1S/C13H19NO3S/c1-3-4-9-5-12(18-8(9)2)13(17)14-6-10(15)11(16)7-14/h5,10-11,15-16H,3-4,6-7H2,1-2H3
InChIKeyTVWLOZWISQVXBD-UHFFFAOYSA-N
XLogP1.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxyazetidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
CID 63107136
4-methyl-1-(5-methyl-4-propylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720659
2-[1-(5-methyl-4-propylthiophene-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681485
azetidin-1-yl-(5-methyl-4-propylthiophen-2-yl)methanone
CID 39959347
(3,4-dihydroxypyrrolidin-1-yl)-(4-ethyl-5-propylthiophen-2-yl)methanone
CID 106671501
(4-methoxypiperidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone
CID 71943781
6-(5-methyl-4-propylthiophene-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175440
6-methyl-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 122083821
1-(5-methyl-4-propylthiophene-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433624
azepan-1-yl-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 60634850
(4-ethyl-5-methylthiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 78785729
(3S)-1-(4-ethyl-5-methylthiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917459

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone (CID 106671858) is (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone is CCCc1cc(C(=O)N2CC(O)C(O)C2)sc1C.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
The InChIKey is TVWLOZWISQVXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-9-5-12(18-8(9)2)13(17)14-6-10(15)11(16)7-14/h5,10-11,15-16H,3-4,6-7H2,1-2H3.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone?
(3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone has a molecular weight of 269.37 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-(5-methyl-4-propylthiophen-2-yl)methanone is sourced from PubChem (CID 106671858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).