N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H18FN3O4S — CID 42736270

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN3O4S/c25-16-4-3-5-17(11-16)28-23(30)18-6-1-2-7-19(18)27-24(28)33-13-22(29)26-12-15-8-9-20-21(10-15)32-14-31-20/h1-11H,12-14H2,(H,26,29)
InChIKeyORJUOPLCPCKWTO-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.66
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 42736270) has the molecular formula C24H18FN3O4S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID42736270
Molecular FormulaC24H18FN3O4S
Molecular Weight463.49 g/mol
Exact Mass463.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H18FN3O4S/c25-16-4-3-5-17(11-16)28-23(30)18-6-1-2-7-19(18)27-24(28)33-13-22(29)26-12-15-8-9-20-21(10-15)32-14-31-20/h1-11H,12-14H2,(H,26,29)
InChIKeyORJUOPLCPCKWTO-UHFFFAOYSA-N
XLogP3.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2615530
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744054
N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4566940
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-nitro-1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 4882774
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
N-cyclohexyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42658241

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 42736270) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ORJUOPLCPCKWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4S/c25-16-4-3-5-17(11-16)28-23(30)18-6-1-2-7-19(18)27-24(28)33-13-22(29)26-12-15-8-9-20-21(10-15)32-14-31-20/h1-11H,12-14H2,(H,26,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 463.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42736270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).