N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide

C24H22N4O6S — CID 46506355

IUPACN-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C24H22N4O6S/c1-34-19-10-6-17(7-11-19)25-21(29)3-2-13-26-23(30)22-20(12-14-35-22)27(24(26)31)15-16-4-8-18(9-5-16)28(32)33/h4-12,14H,2-3,13,15H2,1H3,(H,25,29)
InChIKeyMMWLSOXXGFWYKX-UHFFFAOYSA-N
MW494.53 g/mol
LogP3.61
Rot. Bonds9

About N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide

N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide (PubChem CID 46506355) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
PubChem CID46506355
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC NameN-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
SMILESCOc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1
InChIInChI=1S/C24H22N4O6S/c1-34-19-10-6-17(7-11-19)25-21(29)3-2-13-26-23(30)22-20(12-14-35-22)27(24(26)31)15-16-4-8-18(9-5-16)28(32)33/h4-12,14H,2-3,13,15H2,1H3,(H,25,29)
InChIKeyMMWLSOXXGFWYKX-UHFFFAOYSA-N
XLogP3.61
TPSA125.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-[1-[(3-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 12004757
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 46858959
N-(3-chlorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922684
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 41233466
N-[(2-chlorophenyl)methyl]-6-[1-[(3-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]hexanamide
CID 46246501
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922674
4-[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 22428126
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
3-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246393
1-[(4-chlorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 6486350
N-(4-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 22427951

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide (CID 46506355) is N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide is COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
The InChIKey is MMWLSOXXGFWYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-34-19-10-6-17(7-11-19)25-21(29)3-2-13-26-23(30)22-20(12-14-35-22)27(24(26)31)15-16-4-8-18(9-5-16)28(32)33/h4-12,14H,2-3,13,15H2,1H3,(H,25,29).
What are the key properties of N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide?
N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide has a molecular weight of 494.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]butanamide is sourced from PubChem (CID 46506355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).