5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one

C15H13N3O3S — CID 709174

IUPAC5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O
InChIInChI=1S/C15H13N3O3S/c1-2-6-17-9-16-14-13(15(17)19)12(8-22-14)10-4-3-5-11(7-10)18(20)21/h3-5,7-9H,2,6H2,1H3
InChIKeyLXQQBZVLEAWDTH-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.44
Rot. Bonds4

About 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one

5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 709174) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID709174
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O
InChIInChI=1S/C15H13N3O3S/c1-2-6-17-9-16-14-13(15(17)19)12(8-22-14)10-4-3-5-11(7-10)18(20)21/h3-5,7-9H,2,6H2,1H3
InChIKeyLXQQBZVLEAWDTH-UHFFFAOYSA-N
XLogP3.44
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.44
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

5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
N-(4-ethoxyphenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913571
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
propan-2-yl 3-[[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842662
methyl 4-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883640
ethyl 2-[[2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40913683
(4-tert-butylcyclohexyl) 2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 40915700
N-(3-chloro-4-fluorophenyl)-2-[5-(3-nitrophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1182114
3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one
CID 40828655
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 27687139

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one (CID 709174) is 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one is CCCn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O.
What is the InChIKey of 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LXQQBZVLEAWDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-2-6-17-9-16-14-13(15(17)19)12(8-22-14)10-4-3-5-11(7-10)18(20)21/h3-5,7-9H,2,6H2,1H3.
What are the key properties of 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one?
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 315.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 709174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).