1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone

C21H19NO4S — CID 123900951

IUPAC1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(NCc3oc(CO)cc(=S)c3O)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-13(24)14-2-4-15(5-3-14)16-6-8-17(9-7-16)22-11-19-21(25)20(27)10-18(12-23)26-19/h2-10,22-23,25H,11-12H2,1H3
InChIKeyVVVLEFPPPUYLKU-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.69
Rot. Bonds6

About 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone

1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone (PubChem CID 123900951) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone
PubChem CID123900951
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(NCc3oc(CO)cc(=S)c3O)cc2)cc1
InChIInChI=1S/C21H19NO4S/c1-13(24)14-2-4-15(5-3-14)16-6-8-17(9-7-16)22-11-19-21(25)20(27)10-18(12-23)26-19/h2-10,22-23,25H,11-12H2,1H3
InChIKeyVVVLEFPPPUYLKU-UHFFFAOYSA-N
XLogP4.69
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[3-Hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-phenylmethyl]amino]benzamide
CID 162651135
4-[Anilino-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]benzamide
CID 162674995
4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
2-[[4-[4-(Dimethylamino)phenyl]anilino]methyl]-3-ethyl-6-(hydroxymethyl)pyran-4-one
CID 118146787
6-(Hydroxymethyl)-3-methyl-2-[(4-phenylanilino)methyl]pyran-4-one
CID 118146914
6-(Hydroxymethyl)-3-methyl-2-[[4-(4-methylphenyl)anilino]methyl]pyran-4-one
CID 118146995
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
4-[4-[(6-Ethyl-3-hydroxy-4-oxopyran-2-yl)methylamino]phenyl]benzoic acid
CID 123185013
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide
CID 123195799
[6-[[4-(4-Butanoylphenyl)anilino]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl-[2-(hydroxymethyl)-3-methylpent-1-enyl]-methyl-(methylideneamino)azanium
CID 123219344
4-[4-[[6-[[Dimethyl(oxo)-lambda6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
CID 123267870

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone (CID 123900951) is 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2ccc(NCc3oc(CO)cc(=S)c3O)cc2)cc1.
What is the InChIKey of 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone?
The InChIKey is VVVLEFPPPUYLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13(24)14-2-4-15(5-3-14)16-6-8-17(9-7-16)22-11-19-21(25)20(27)10-18(12-23)26-19/h2-10,22-23,25H,11-12H2,1H3.
What are the key properties of 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone?
1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone has a molecular weight of 381.45 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]phenyl]ethanone is sourced from PubChem (CID 123900951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).