6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one

C18H17N3O4S — CID 21327512

IUPAC6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one
SMILESO=c1nc(-c2cccs2)c2cc([N+](=O)[O-])ccc2n1CC1CCCCO1
InChIInChI=1S/C18H17N3O4S/c22-18-19-17(16-5-3-9-26-16)14-10-12(21(23)24)6-7-15(14)20(18)11-13-4-1-2-8-25-13/h3,5-7,9-10,13H,1-2,4,8,11H2
InChIKeyLTWSNNVGFGPVEV-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.60
Rot. Bonds4

About 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one

6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one (PubChem CID 21327512) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one.

Molecular Properties

Compound Name6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one
PubChem CID21327512
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one
SMILESO=c1nc(-c2cccs2)c2cc([N+](=O)[O-])ccc2n1CC1CCCCO1
InChIInChI=1S/C18H17N3O4S/c22-18-19-17(16-5-3-9-26-16)14-10-12(21(23)24)6-7-15(14)20(18)11-13-4-1-2-8-25-13/h3,5-7,9-10,13H,1-2,4,8,11H2
InChIKeyLTWSNNVGFGPVEV-UHFFFAOYSA-N
XLogP3.60
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one?
The IUPAC name of 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one (CID 21327512) is 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one.
What is the SMILES notation for 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one?
The canonical SMILES for 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one is O=c1nc(-c2cccs2)c2cc([N+](=O)[O-])ccc2n1CC1CCCCO1.
What is the InChIKey of 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one?
The InChIKey is LTWSNNVGFGPVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c22-18-19-17(16-5-3-9-26-16)14-10-12(21(23)24)6-7-15(14)20(18)11-13-4-1-2-8-25-13/h3,5-7,9-10,13H,1-2,4,8,11H2.
What are the key properties of 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one?
6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one has a molecular weight of 371.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-(oxan-2-ylmethyl)-4-thiophen-2-ylquinazolin-2-one is sourced from PubChem (CID 21327512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).