3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one

C22H19N3O4S — CID 40828655

IUPAC3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCCCn2cnc3scc(-c4ccc([N+](=O)[O-])cc4)c3c2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-15-3-9-18(10-4-15)29-12-2-11-24-14-23-21-20(22(24)26)19(13-30-21)16-5-7-17(8-6-16)25(27)28/h3-10,13-14H,2,11-12H2,1H3
InChIKeyXIXGVRNIEDEWMM-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.81
Rot. Bonds7

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

3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 40828655) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID40828655
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(OCCCn2cnc3scc(-c4ccc([N+](=O)[O-])cc4)c3c2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-15-3-9-18(10-4-15)29-12-2-11-24-14-23-21-20(22(24)26)19(13-30-21)16-5-7-17(8-6-16)25(27)28/h3-10,13-14H,2,11-12H2,1H3
InChIKeyXIXGVRNIEDEWMM-UHFFFAOYSA-N
XLogP4.81
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethoxy]phenyl]acetonitrile
CID 78880971
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
5-(4-fluorophenyl)-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629324
butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7629225
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-(3-ethoxypropyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27680838
N-butyl-N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 30162950

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one (CID 40828655) is 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(OCCCn2cnc3scc(-c4ccc([N+](=O)[O-])cc4)c3c2=O)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XIXGVRNIEDEWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-15-3-9-18(10-4-15)29-12-2-11-24-14-23-21-20(22(24)26)19(13-30-21)16-5-7-17(8-6-16)25(27)28/h3-10,13-14H,2,11-12H2,1H3.
What are the key properties of 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)propyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40828655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).