N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H24ClFN4O3S — CID 2117331

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H24ClFN4O3S/c24-18-14-16(6-7-19(18)25)26-21(30)15-33-23-27-20-5-2-1-4-17(20)22(31)29(23)9-3-8-28-10-12-32-13-11-28/h1-2,4-7,14H,3,8-13,15H2,(H,26,30)
InChIKeyQQLLIBIPIWXTLZ-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.64
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2117331) has the molecular formula C23H24ClFN4O3S and a molecular weight of 490.99 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2117331
Molecular FormulaC23H24ClFN4O3S
Molecular Weight490.99 g/mol
Exact Mass490.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H24ClFN4O3S/c24-18-14-16(6-7-19(18)25)26-21(30)15-33-23-27-20-5-2-1-4-17(20)22(31)29(23)9-3-8-28-10-12-32-13-11-28/h1-2,4-7,14H,3,8-13,15H2,(H,26,30)
InChIKeyQQLLIBIPIWXTLZ-UHFFFAOYSA-N
XLogP3.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2117331) is N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QQLLIBIPIWXTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S/c24-18-14-16(6-7-19(18)25)26-21(30)15-33-23-27-20-5-2-1-4-17(20)22(31)29(23)9-3-8-28-10-12-32-13-11-28/h1-2,4-7,14H,3,8-13,15H2,(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 490.99 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2117331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).