4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide

C30H31NO4S — CID 54690976

IUPAC4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C30H31NO4S/c1-21(2)24-16-9-10-17-26(24)36-28-25(32)20-30(35-29(28)34,22-12-5-3-6-13-22)19-11-18-27(33)31-23-14-7-4-8-15-23/h3-10,12-17,21,32H,11,18-20H2,1-2H3,(H,31,33)
InChIKeyVXTWNVVHLKZSIF-UHFFFAOYSA-N
MW501.65 g/mol
LogP7.32
Rot. Bonds9

About 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide

4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide (PubChem CID 54690976) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide.

Molecular Properties

Compound Name4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide
PubChem CID54690976
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C30H31NO4S/c1-21(2)24-16-9-10-17-26(24)36-28-25(32)20-30(35-29(28)34,22-12-5-3-6-13-22)19-11-18-27(33)31-23-14-7-4-8-15-23/h3-10,12-17,21,32H,11,18-20H2,1-2H3,(H,31,33)
InChIKeyVXTWNVVHLKZSIF-UHFFFAOYSA-N
XLogP7.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide
CID 54690972
2-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7574872
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
5-methylsulfanyl-N-phenylpentanamide
CID 57105237
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
N-phenyl-2-(2-propan-2-ylanilino)acetamide
CID 7636862
N-phenylheptatetracontanamide
CID 150503307
5,5-dibromo-N-phenylpentanamide
CID 174352057
N-phenylpentacosanamide
CID 19025260
5-anilino-2-methyl-5-oxopentanoic acid
CID 2950289
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
44-anilino-44-oxotetratetracontanoic acid
CID 152661091

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide?
The IUPAC name of 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide (CID 54690976) is 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide.
What is the SMILES notation for 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide?
The canonical SMILES for 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide is CC(C)c1ccccc1SC1=C(O)CC(CCCC(=O)Nc2ccccc2)(c2ccccc2)OC1=O.
What is the InChIKey of 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide?
The InChIKey is VXTWNVVHLKZSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-21(2)24-16-9-10-17-26(24)36-28-25(32)20-30(35-29(28)34,22-12-5-3-6-13-22)19-11-18-27(33)31-23-14-7-4-8-15-23/h3-10,12-17,21,32H,11,18-20H2,1-2H3,(H,31,33).
What are the key properties of 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide?
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide has a molecular weight of 501.65 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-phenylbutanamide is sourced from PubChem (CID 54690976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).