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

C17H15N3O5S — CID 18100073

IUPAC6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3cc([N+](=O)[O-])cc4c3OCOC4)cnc2s1
InChIInChI=1S/C17H15N3O5S/c1-2-13-5-14-16(26-13)18-8-19(17(14)21)6-10-3-12(20(22)23)4-11-7-24-9-25-15(10)11/h3-5,8H,2,6-7,9H2,1H3
InChIKeyBGHIWQZJXSFYCS-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.84
Rot. Bonds4

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

6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 18100073) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID18100073
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3cc([N+](=O)[O-])cc4c3OCOC4)cnc2s1
InChIInChI=1S/C17H15N3O5S/c1-2-13-5-14-16(26-13)18-8-19(17(14)21)6-10-3-12(20(22)23)4-11-7-24-9-25-15(10)11/h3-5,8H,2,6-7,9H2,1H3
InChIKeyBGHIWQZJXSFYCS-UHFFFAOYSA-N
XLogP2.84
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.84
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

3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 27687139
3-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 18203121
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-4-thiophen-2-ylphthalazin-1-one
CID 36658805
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 35380645
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75373679
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280
6-ethyl-3-[(5-fluoro-2-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203155
N-ethyl-2-methyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]aniline
CID 51110837
5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 7639986

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 18100073) is 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3cc([N+](=O)[O-])cc4c3OCOC4)cnc2s1.
What is the InChIKey of 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BGHIWQZJXSFYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-2-13-5-14-16(26-13)18-8-19(17(14)21)6-10-3-12(20(22)23)4-11-7-24-9-25-15(10)11/h3-5,8H,2,6-7,9H2,1H3.
What are the key properties of 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 373.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18100073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).