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

C23H23N3O5S — CID 53365706

IUPACN-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(SC)cc3)C3=C2COC3=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-30-16-7-3-14(4-8-16)11-24-19(27)12-26-18-13-31-22(28)20(18)21(25-23(26)29)15-5-9-17(32-2)10-6-15/h3-10,21H,11-13H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyVRKDOKSCPHGEIE-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.61
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 53365706) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID53365706
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCOc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(SC)cc3)C3=C2COC3=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-30-16-7-3-14(4-8-16)11-24-19(27)12-26-18-13-31-22(28)20(18)21(25-23(26)29)15-5-9-17(32-2)10-6-15/h3-10,21H,11-13H2,1-2H3,(H,24,27)(H,25,29)
InChIKeyVRKDOKSCPHGEIE-UHFFFAOYSA-N
XLogP2.61
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.61
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-[(3-methoxyphenyl)methyl]-2-[4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894971
2-[(4S)-4-(4-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-propan-2-ylacetamide
CID 99745334
2-[4-(2-ethoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91895032
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
1-ethyl-4-(4-methoxyphenyl)-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
CID 91887145
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,N-diethyl-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 125128634
2-[(4R)-4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N,N-dipropylacetamide
CID 95394606
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-butyl-N-ethyl-2-[(4R)-4-(4-methoxyphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 125126489
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 99744709

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide (CID 53365706) is N-[(4-methoxyphenyl)methyl]-2-[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-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is COc1ccc(CNC(=O)CN2C(=O)NC(c3ccc(SC)cc3)C3=C2COC3=O)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is VRKDOKSCPHGEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-16-7-3-14(4-8-16)11-24-19(27)12-26-18-13-31-22(28)20(18)21(25-23(26)29)15-5-9-17(32-2)10-6-15/h3-10,21H,11-13H2,1-2H3,(H,24,27)(H,25,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide?
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 453.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylsulfanylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 53365706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).