2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide

C24H25N3O4S — CID 53334075

IUPAC2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCSc1ccc(C2NC(=O)N(CC(=O)Nc3cccc(C(C)C)c3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C24H25N3O4S/c1-14(2)16-5-4-6-17(11-16)25-20(28)12-27-19-13-31-23(29)21(19)22(26-24(27)30)15-7-9-18(32-3)10-8-15/h4-11,14,22H,12-13H2,1-3H3,(H,25,28)(H,26,30)
InChIKeyIYHCLXHZQNNCQG-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.05
Rot. Bonds6

About 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide

2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 53334075) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
PubChem CID53334075
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
SMILESCSc1ccc(C2NC(=O)N(CC(=O)Nc3cccc(C(C)C)c3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C24H25N3O4S/c1-14(2)16-5-4-6-17(11-16)25-20(28)12-27-19-13-31-23(29)21(19)22(26-24(27)30)15-7-9-18(32-3)10-8-15/h4-11,14,22H,12-13H2,1-3H3,(H,25,28)(H,26,30)
InChIKeyIYHCLXHZQNNCQG-UHFFFAOYSA-N
XLogP4.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-4-(3-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 94215832
N-(3-chloro-4-methylphenyl)-2-[(4S)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394593
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365707
2-[(4S)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 95184672
N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95184661
N-(2,6-dimethylphenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365688
N-(4-methoxyphenyl)-2-[(4S)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394611
2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 99744677
N-(2-chlorophenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365667
N-(2-chlorophenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 95394589
N-(3-acetylphenyl)-2-[(4S)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743671
N-(3-bromophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894871

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide (CID 53334075) is 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide is CSc1ccc(C2NC(=O)N(CC(=O)Nc3cccc(C(C)C)c3)C3=C2C(=O)OC3)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
The InChIKey is IYHCLXHZQNNCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-14(2)16-5-4-6-17(11-16)25-20(28)12-27-19-13-31-23(29)21(19)22(26-24(27)30)15-7-9-18(32-3)10-8-15/h4-11,14,22H,12-13H2,1-3H3,(H,25,28)(H,26,30).
What are the key properties of 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide?
2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 451.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 53334075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).