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

C33H37NO4S — CID 54690972

IUPAC4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCCC(=O)N(C)CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C33H37NO4S/c1-24(2)27-17-10-11-18-29(27)39-31-28(35)23-33(38-32(31)37,26-15-8-5-9-16-26)21-12-19-30(36)34(3)22-20-25-13-6-4-7-14-25/h4-11,13-18,24,35H,12,19-23H2,1-3H3
InChIKeyNXTXWQDMZJKBQV-UHFFFAOYSA-N
MW543.73 g/mol
LogP7.39
Rot. Bonds11

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

4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide (PubChem CID 54690972) has the molecular formula C33H37NO4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide
PubChem CID54690972
Molecular FormulaC33H37NO4S
Molecular Weight543.73 g/mol
Exact Mass543.24
IUPAC Name4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide
SMILESCC(C)c1ccccc1SC1=C(O)CC(CCCC(=O)N(C)CCc2ccccc2)(c2ccccc2)OC1=O
InChIInChI=1S/C33H37NO4S/c1-24(2)27-17-10-11-18-29(27)39-31-28(35)23-33(38-32(31)37,26-15-8-5-9-16-26)21-12-19-30(36)34(3)22-20-25-13-6-4-7-14-25/h4-11,13-18,24,35H,12,19-23H2,1-3H3
InChIKeyNXTXWQDMZJKBQV-UHFFFAOYSA-N
XLogP7.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-N-(2-phenylethyl)butanamide?
The IUPAC name of 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) is 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide is CC(C)c1ccccc1SC1=C(O)CC(CCCC(=O)N(C)CCc2ccccc2)(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-methyl-N-(2-phenylethyl)butanamide?
The InChIKey is NXTXWQDMZJKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4S/c1-24(2)27-17-10-11-18-29(27)39-31-28(35)23-33(38-32(31)37,26-15-8-5-9-16-26)21-12-19-30(36)34(3)22-20-25-13-6-4-7-14-25/h4-11,13-18,24,35H,12,19-23H2,1-3H3.
What are the key properties of 4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide?
4-[4-hydroxy-6-oxo-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-2-yl]-N-methyl-N-(2-phenylethyl)butanamide has a molecular weight of 543.73 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 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-methyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 54690972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).