3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

C21H15N3O5S — CID 27687139

IUPAC3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H15N3O5S/c25-21-18-17(13-4-2-1-3-5-13)10-30-20(18)22-11-23(21)8-14-6-16(24(26)27)7-15-9-28-12-29-19(14)15/h1-7,10-11H,8-9,12H2
InChIKeyCNBKKCJILFFTHP-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.95
Rot. Bonds4

About 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one

3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 27687139) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID27687139
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccccc3)csc2ncn1Cc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C21H15N3O5S/c25-21-18-17(13-4-2-1-3-5-13)10-30-20(18)22-11-23(21)8-14-6-16(24(26)27)7-15-9-28-12-29-19(14)15/h1-7,10-11H,8-9,12H2
InChIKeyCNBKKCJILFFTHP-UHFFFAOYSA-N
XLogP3.95
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18100073
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
5-(3-nitrophenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709174
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one
CID 36658805
2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 731332
5-phenyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 731331
phenyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)ethanesulfonate
CID 24526106
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 4842349
3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
5-(4-bromophenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7674391
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670

Frequently Asked Questions

What is the IUPAC name of 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 27687139) is 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccccc3)csc2ncn1Cc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CNBKKCJILFFTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-21-18-17(13-4-2-1-3-5-13)10-30-20(18)22-11-23(21)8-14-6-16(24(26)27)7-15-9-28-12-29-19(14)15/h1-7,10-11H,8-9,12H2.
What are the key properties of 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 421.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27687139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).