6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one

About 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 1426812) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name	6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID	1426812
Molecular Formula	C24H25N3O4S
Molecular Weight	451.55 g/mol
Exact Mass	451.16
IUPAC Name	6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one
SMILES	CC(C)c1ccc(-n2c(O)c([C@@H]3c4cc5c(cc4CCN3C)OCO5)c(=O)[nH]c2=S)cc1
InChI	InChI=1S/C24H25N3O4S/c1-13(2)14-4-6-16(7-5-14)27-23(29)20(22(28)25-24(27)32)21-17-11-19-18(30-12-31-19)10-15(17)8-9-26(21)3/h4-7,10-11,13,21,29H,8-9,12H2,1-3H3,(H,25,28,32)/t21-/m0/s1
InChIKey	YFLDXUVFBYNOCL-NRFANRHFSA-N
XLogP	4.03
TPSA	79.72 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one (CID 1426812) is 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one is CC(C)c1ccc(-n2c(O)c([C@@H]3c4cc5c(cc4CCN3C)OCO5)c(=O)[nH]c2=S)cc1.

What is the InChIKey of 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one?

The InChIKey is YFLDXUVFBYNOCL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-13(2)14-4-6-16(7-5-14)27-23(29)20(22(28)25-24(27)32)21-17-11-19-18(30-12-31-19)10-15(17)8-9-26(21)3/h4-7,10-11,13,21,29H,8-9,12H2,1-3H3,(H,25,28,32)/t21-/m0/s1.

What are the key properties of 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one?

6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 451.55 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(4-propan-2-ylphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1426812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).