6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one

C17H17N5O3S — CID 57339124

IUPAC6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCNCC2)n1-c1ccsc1
InChIInChI=1S/C17H17N5O3S/c23-17-14-9-12(22(24)25)1-2-15(14)19-16(10-20-6-4-18-5-7-20)21(17)13-3-8-26-11-13/h1-3,8-9,11,18H,4-7,10H2
InChIKeyGMQGXVKDHIUUCC-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.76
Rot. Bonds4

About 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one

6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one (PubChem CID 57339124) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one.

Molecular Properties

Compound Name6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one
PubChem CID57339124
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCNCC2)n1-c1ccsc1
InChIInChI=1S/C17H17N5O3S/c23-17-14-9-12(22(24)25)1-2-15(14)19-16(10-20-6-4-18-5-7-20)21(17)13-3-8-26-11-13/h1-3,8-9,11,18H,4-7,10H2
InChIKeyGMQGXVKDHIUUCC-UHFFFAOYSA-N
XLogP1.76
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one?
The IUPAC name of 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one (CID 57339124) is 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one.
What is the SMILES notation for 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one?
The canonical SMILES for 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCNCC2)n1-c1ccsc1.
What is the InChIKey of 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one?
The InChIKey is GMQGXVKDHIUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c23-17-14-9-12(22(24)25)1-2-15(14)19-16(10-20-6-4-18-5-7-20)21(17)13-3-8-26-11-13/h1-3,8-9,11,18H,4-7,10H2.
What are the key properties of 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one?
6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one has a molecular weight of 371.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(piperazin-1-ylmethyl)-3-thiophen-3-ylquinazolin-4-one is sourced from PubChem (CID 57339124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).