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

C23H21N3O5S — CID 95184661

IUPACN-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)=O)cc3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C23H21N3O5S/c1-13(27)14-3-7-16(8-4-14)24-19(28)11-26-18-12-31-22(29)20(18)21(25-23(26)30)15-5-9-17(32-2)10-6-15/h3-10,21H,11-12H2,1-2H3,(H,24,28)(H,25,30)/t21-/m1/s1
InChIKeyAUJHIGBBRXBXOZ-OAQYLSRUSA-N
MW451.50 g/mol
LogP3.13
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 95184661) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID95184661
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC NameN-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)=O)cc3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C23H21N3O5S/c1-13(27)14-3-7-16(8-4-14)24-19(28)11-26-18-12-31-22(29)20(18)21(25-23(26)30)15-5-9-17(32-2)10-6-15/h3-10,21H,11-12H2,1-2H3,(H,24,28)(H,25,30)/t21-/m1/s1
InChIKeyAUJHIGBBRXBXOZ-OAQYLSRUSA-N
XLogP3.13
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-(2,6-dimethylphenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365688
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
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-(2-chlorophenyl)-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 53365667
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
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
2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744680
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744681
2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 91894862

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of 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) is N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)=O)cc3)C3=C2C(=O)OC3)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is AUJHIGBBRXBXOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-13(27)14-3-7-16(8-4-14)24-19(28)11-26-18-12-31-22(29)20(18)21(25-23(26)30)15-5-9-17(32-2)10-6-15/h3-10,21H,11-12H2,1-2H3,(H,24,28)(H,25,30)/t21-/m1/s1.
What are the key properties of N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 451.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 95184661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).