4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline

C22H17N3O3S — CID 10739921

IUPAC4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(SCCc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C22H17N3O3S/c26-25(27)16-5-7-17(8-6-16)28-18-9-11-19(12-10-18)29-14-13-22-20-3-1-2-4-21(20)23-15-24-22/h1-12,15H,13-14H2
InChIKeyJKZMDBNJFHZZRS-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.67
Rot. Bonds7

About 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline

4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline (PubChem CID 10739921) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline.

Molecular Properties

Compound Name4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline
PubChem CID10739921
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline
SMILESO=[N+]([O-])c1ccc(Oc2ccc(SCCc3ncnc4ccccc34)cc2)cc1
InChIInChI=1S/C22H17N3O3S/c26-25(27)16-5-7-17(8-6-16)28-18-9-11-19(12-10-18)29-14-13-22-20-3-1-2-4-21(20)23-15-24-22/h1-12,15H,13-14H2
InChIKeyJKZMDBNJFHZZRS-UHFFFAOYSA-N
XLogP5.67
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline?
The IUPAC name of 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline (CID 10739921) is 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline.
What is the SMILES notation for 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline?
The canonical SMILES for 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline is O=[N+]([O-])c1ccc(Oc2ccc(SCCc3ncnc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline?
The InChIKey is JKZMDBNJFHZZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-25(27)16-5-7-17(8-6-16)28-18-9-11-19(12-10-18)29-14-13-22-20-3-1-2-4-21(20)23-15-24-22/h1-12,15H,13-14H2.
What are the key properties of 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline?
4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline has a molecular weight of 403.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline is sourced from PubChem (CID 10739921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).