5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H17N3O3S — CID 28888244

IUPAC5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3nc(Cc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H17N3O3S/c1-2-13-3-7-15(8-4-13)17-12-28-21-19(17)20(25)22-18(23-21)11-14-5-9-16(10-6-14)24(26)27/h3-10,12H,2,11H2,1H3,(H,22,23,25)
InChIKeyGZJZQXDGWSSVRE-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.71
Rot. Bonds5

About 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28888244) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28888244
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3nc(Cc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H17N3O3S/c1-2-13-3-7-15(8-4-13)17-12-28-21-19(17)20(25)22-18(23-21)11-14-5-9-16(10-6-14)24(26)27/h3-10,12H,2,11H2,1H3,(H,22,23,25)
InChIKeyGZJZQXDGWSSVRE-UHFFFAOYSA-N
XLogP4.71
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-nitrophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888268
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888109
5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 28888266
5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889846
2-benzhydryl-5-(4-ethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868698
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890342
5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890007

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 28888244) is 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3nc(Cc4ccc([N+](=O)[O-])cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GZJZQXDGWSSVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-2-13-3-7-15(8-4-13)17-12-28-21-19(17)20(25)22-18(23-21)11-14-5-9-16(10-6-14)24(26)27/h3-10,12H,2,11H2,1H3,(H,22,23,25).
What are the key properties of 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.45 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28888244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).