4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine

C13H9N3O2S2 — CID 34244500

IUPAC4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3ccsc23)c1
InChIInChI=1S/C13H9N3O2S2/c17-16(18)10-3-1-2-9(6-10)7-20-13-12-11(4-5-19-12)14-8-15-13/h1-6,8H,7H2
InChIKeyDSBGLCLJQVHKKG-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.89
Rot. Bonds4

About 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine

4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine (PubChem CID 34244500) has the molecular formula C13H9N3O2S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
PubChem CID34244500
Molecular FormulaC13H9N3O2S2
Molecular Weight303.37 g/mol
Exact Mass303.01
IUPAC Name4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine
SMILESO=[N+]([O-])c1cccc(CSc2ncnc3ccsc23)c1
InChIInChI=1S/C13H9N3O2S2/c17-16(18)10-3-1-2-9(6-10)7-20-13-12-11(4-5-19-12)14-8-15-13/h1-6,8H,7H2
InChIKeyDSBGLCLJQVHKKG-UHFFFAOYSA-N
XLogP3.89
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.89
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'}

Analyze 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 43955309
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
3-[2-(4-chlorophenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4139205
2-thieno[3,2-d]pyrimidin-4-ylsulfanylacetic acid
CID 43236106
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methylsulfanyl]triazolo[4,5-d]pyrimidine
CID 7163556
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(3-nitrophenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888765
2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)isoindole-1,3-dione
CID 18123811

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine (CID 34244500) is 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine is O=[N+]([O-])c1cccc(CSc2ncnc3ccsc23)c1.
What is the InChIKey of 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine?
The InChIKey is DSBGLCLJQVHKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S2/c17-16(18)10-3-1-2-9(6-10)7-20-13-12-11(4-5-19-12)14-8-15-13/h1-6,8H,7H2.
What are the key properties of 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine?
4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine has a molecular weight of 303.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-nitrophenyl)methylsulfanyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 34244500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).