N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide

C22H24FN3O2S — CID 43816561

IUPACN-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
SMILESCCOCCCNC(=O)CSc1nc(-c2ccc(F)cc2)nc2cc(C)ccc12
InChIInChI=1S/C22H24FN3O2S/c1-3-28-12-4-11-24-20(27)14-29-22-18-10-5-15(2)13-19(18)25-21(26-22)16-6-8-17(23)9-7-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,24,27)
InChIKeyMIYHDAYRXQTNOS-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.38
Rot. Bonds9

About N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide

N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide (PubChem CID 43816561) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
PubChem CID43816561
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide
SMILESCCOCCCNC(=O)CSc1nc(-c2ccc(F)cc2)nc2cc(C)ccc12
InChIInChI=1S/C22H24FN3O2S/c1-3-28-12-4-11-24-20(27)14-29-22-18-10-5-15(2)13-19(18)25-21(26-22)16-6-8-17(23)9-7-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,24,27)
InChIKeyMIYHDAYRXQTNOS-UHFFFAOYSA-N
XLogP4.38
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide (CID 43816561) is N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide is CCOCCCNC(=O)CSc1nc(-c2ccc(F)cc2)nc2cc(C)ccc12.
What is the InChIKey of N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide?
The InChIKey is MIYHDAYRXQTNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-3-28-12-4-11-24-20(27)14-29-22-18-10-5-15(2)13-19(18)25-21(26-22)16-6-8-17(23)9-7-16/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide?
N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide has a molecular weight of 413.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-[2-(4-fluorophenyl)-7-methylquinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 43816561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).