3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

C20H15N3O4S — CID 46246392

IUPAC3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C20H15N3O4S/c1-13-5-7-15(8-6-13)22-19(24)18-17(9-10-28-18)21(20(22)25)12-14-3-2-4-16(11-14)23(26)27/h2-11H,12H2,1H3
InChIKeyLOFOVFDTCNCXAB-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.48
Rot. Bonds4

About 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione

3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 46246392) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID46246392
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1
InChIInChI=1S/C20H15N3O4S/c1-13-5-7-15(8-6-13)22-19(24)18-17(9-10-28-18)21(20(22)25)12-14-3-2-4-16(11-14)23(26)27/h2-11H,12H2,1H3
InChIKeyLOFOVFDTCNCXAB-UHFFFAOYSA-N
XLogP3.48
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(4-methylphenyl)-1-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 46246393
3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428041
1-benzyl-3-(3-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331547
3-(3-methylphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 53331572
3-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]quinazoline-2,4-dione
CID 46247353
1-benzyl-3-(4-chlorophenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 53331622
2-[[3-(4-methylphenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile
CID 46246394
7-acetyl-6-methoxy-4-[(3-nitrophenyl)methyl]thieno[3,2-b]pyridin-5-one
CID 165011394
1-ethyl-3-(4-methylphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047479
3-(4-fluorophenyl)-1-[(2,4,6-trimethylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 22428059
3-ethyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6486274
N-(furan-2-ylmethyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]phenyl]acetamide
CID 22428267

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 46246392) is 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is Cc1ccc(-n2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is LOFOVFDTCNCXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-13-5-7-15(8-6-13)22-19(24)18-17(9-10-28-18)21(20(22)25)12-14-3-2-4-16(11-14)23(26)27/h2-11H,12H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione?
3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 393.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 46246392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).