2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide

C31H33N3O4S — CID 143154150

IUPAC2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide
SMILESCC(O)C(O)C(=O)N1CCCC1c1ccccc1.O=CNCc1ccc(-c2sccc2-c2ccncc2)cc1
InChIInChI=1S/C17H14N2OS.C14H19NO3/c20-12-19-11-13-1-3-15(4-2-13)17-16(7-10-21-17)14-5-8-18-9-6-14;1-10(16)13(17)14(18)15-9-5-8-12(15)11-6-3-2-4-7-11/h1-10,12H,11H2,(H,19,20);2-4,6-7,10,12-13,16-17H,5,8-9H2,1H3
InChIKeyXDUMCTAWQRFRGH-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.81
Rot. Bonds8

About 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide

2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide (PubChem CID 143154150) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide.

Molecular Properties

Compound Name2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide
PubChem CID143154150
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide
SMILESCC(O)C(O)C(=O)N1CCCC1c1ccccc1.O=CNCc1ccc(-c2sccc2-c2ccncc2)cc1
InChIInChI=1S/C17H14N2OS.C14H19NO3/c20-12-19-11-13-1-3-15(4-2-13)17-16(7-10-21-17)14-5-8-18-9-6-14;1-10(16)13(17)14(18)15-9-5-8-12(15)11-6-3-2-4-7-11/h1-10,12H,11H2,(H,19,20);2-4,6-7,10,12-13,16-17H,5,8-9H2,1H3
InChIKeyXDUMCTAWQRFRGH-UHFFFAOYSA-N
XLogP4.81
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide?
The IUPAC name of 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide (CID 143154150) is 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide.
What is the SMILES notation for 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide?
The canonical SMILES for 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide is CC(O)C(O)C(=O)N1CCCC1c1ccccc1.O=CNCc1ccc(-c2sccc2-c2ccncc2)cc1.
What is the InChIKey of 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide?
The InChIKey is XDUMCTAWQRFRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS.C14H19NO3/c20-12-19-11-13-1-3-15(4-2-13)17-16(7-10-21-17)14-5-8-18-9-6-14;1-10(16)13(17)14(18)15-9-5-8-12(15)11-6-3-2-4-7-11/h1-10,12H,11H2,(H,19,20);2-4,6-7,10,12-13,16-17H,5,8-9H2,1H3.
What are the key properties of 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide?
2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide has a molecular weight of 543.69 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide is sourced from PubChem (CID 143154150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).