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

C14H11N3O4S — CID 30812291

IUPAC3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cnc2sccc2c1=O
InChIInChI=1S/C14H11N3O4S/c1-21-12-3-2-10(17(19)20)6-9(12)7-16-8-15-13-11(14(16)18)4-5-22-13/h2-6,8H,7H2,1H3
InChIKeyJOWAXXUYJJHSMU-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.42
Rot. Bonds4

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

3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 30812291) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID30812291
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cnc2sccc2c1=O
InChIInChI=1S/C14H11N3O4S/c1-21-12-3-2-10(17(19)20)6-9(12)7-16-8-15-13-11(14(16)18)4-5-22-13/h2-6,8H,7H2,1H3
InChIKeyJOWAXXUYJJHSMU-UHFFFAOYSA-N
XLogP2.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.42
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-(2-methoxy-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594223
3-[(4-amino-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 62207639
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 41251966
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656
3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 115557852
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594209
6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585239
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
N-[(2-methoxyphenyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 27687387
6-ethyl-3-[(5-fluoro-2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203155
3-[(4-oxothieno[2,3-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylic acid
CID 63641232

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 30812291) is 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is COc1ccc([N+](=O)[O-])cc1Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JOWAXXUYJJHSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-21-12-3-2-10(17(19)20)6-9(12)7-16-8-15-13-11(14(16)18)4-5-22-13/h2-6,8H,7H2,1H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 317.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30812291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).