N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide

C19H18FN3O3S2 — CID 42743909

IUPACN-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
SMILESCCONC(=O)CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O3S2/c1-2-26-22-17(24)11-27-12-28-19-21-16-6-4-3-5-15(16)18(25)23(19)14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,24)
InChIKeyROGBTEUEEJQWRV-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.38
Rot. Bonds8

About N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide

N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide (PubChem CID 42743909) has the molecular formula C19H18FN3O3S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
PubChem CID42743909
Molecular FormulaC19H18FN3O3S2
Molecular Weight419.50 g/mol
Exact Mass419.08
IUPAC NameN-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide
SMILESCCONC(=O)CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O3S2/c1-2-26-22-17(24)11-27-12-28-19-21-16-6-4-3-5-15(16)18(25)23(19)14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,24)
InChIKeyROGBTEUEEJQWRV-UHFFFAOYSA-N
XLogP3.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethoxy-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744055
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42743884
2-[[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743914
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419
2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanylmethylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 42743890
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 98410966
6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylhexanamide
CID 42744037
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide?
The IUPAC name of N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide (CID 42743909) is N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide.
What is the SMILES notation for N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide?
The canonical SMILES for N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide is CCONC(=O)CSCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide?
The InChIKey is ROGBTEUEEJQWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S2/c1-2-26-22-17(24)11-27-12-28-19-21-16-6-4-3-5-15(16)18(25)23(19)14-9-7-13(20)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,24).
What are the key properties of N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide?
N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-2-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethylsulfanyl]acetamide is sourced from PubChem (CID 42743909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).