3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C15H11N3O4S — CID 8594246

IUPAC3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc3sccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c1-9-2-3-10(6-12(9)18(21)22)13(19)7-17-8-16-14-11(15(17)20)4-5-23-14/h2-6,8H,7H2,1H3
InChIKeyJPLJDAWGCVMGRE-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.56
Rot. Bonds4

About 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 8594246) has the molecular formula C15H11N3O4S and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID8594246
Molecular FormulaC15H11N3O4S
Molecular Weight329.34 g/mol
Exact Mass329.05
IUPAC Name3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C(=O)Cn2cnc3sccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O4S/c1-9-2-3-10(6-12(9)18(21)22)13(19)7-17-8-16-14-11(15(17)20)4-5-23-14/h2-6,8H,7H2,1H3
InChIKeyJPLJDAWGCVMGRE-UHFFFAOYSA-N
XLogP2.56
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.56
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

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594209
3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 115557852
3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207639
N-(2-methyl-3-nitrophenyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 25472537
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 932622
N-(3,5-dimethylphenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18083656
3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594292
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
3-(2-hydroxy-2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 110896890
N-butyl-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9372669
N-[(2-methylpropan-2-yl)oxy]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 82726092
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 27238858

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 8594246) is 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C(=O)Cn2cnc3sccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JPLJDAWGCVMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4S/c1-9-2-3-10(6-12(9)18(21)22)13(19)7-17-8-16-14-11(15(17)20)4-5-23-14/h2-6,8H,7H2,1H3.
What are the key properties of 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 329.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8594246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).