3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C16H9N3O3S — CID 4667584

IUPAC3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1-c1ccc([N+](=O)[O-])cc1)sc1ccccc12
InChIInChI=1S/C16H9N3O3S/c20-16-14-12-3-1-2-4-13(12)23-15(14)17-9-18(16)10-5-7-11(8-6-10)19(21)22/h1-9H
InChIKeyZBQZJLJJWBCITR-UHFFFAOYSA-N
MW323.33 g/mol
LogP3.51
Rot. Bonds2

About 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4667584) has the molecular formula C16H9N3O3S and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4667584
Molecular FormulaC16H9N3O3S
Molecular Weight323.33 g/mol
Exact Mass323.04
IUPAC Name3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1-c1ccc([N+](=O)[O-])cc1)sc1ccccc12
InChIInChI=1S/C16H9N3O3S/c20-16-14-12-3-1-2-4-13(12)23-15(14)17-9-18(16)10-5-7-11(8-6-10)19(21)22/h1-9H
InChIKeyZBQZJLJJWBCITR-UHFFFAOYSA-N
XLogP3.51
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
CID 2036503
potassium 4-methyl-1-(4-nitrophenyl)-6-oxopyrimidine-5-carboxylate
CID 21325513
trimethyl-[3-(4-nitrophenyl)sulfanyl-1-benzothiophen-2-yl]silane
CID 10893729
1-(4-nitrophenyl)pyrimidin-2-one
CID 59260079
2-nitrothioxanthen-9-one
CID 12754955
1,3-bis(4-nitrophenyl)imidazo[2,1-b]quinazolin-5-one
CID 3065277
2-[(Z)-C-ethynyl-N-(4-nitroanilino)carbonimidoyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6285852
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655
5-amino-1-(4-nitrophenyl)imidazole-4-carboxamide
CID 141054200
2-[(E)-(4-nitrophenyl)methylideneamino]-1,2-benzothiazol-3-one
CID 10756551
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
1-(4-nitrophenyl)pyrido[2,3-b]indole
CID 67500864

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4667584) is 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c(ncn1-c1ccc([N+](=O)[O-])cc1)sc1ccccc12.
What is the InChIKey of 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZBQZJLJJWBCITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3S/c20-16-14-12-3-1-2-4-13(12)23-15(14)17-9-18(16)10-5-7-11(8-6-10)19(21)22/h1-9H.
What are the key properties of 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 323.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).