2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C18H16F3N3O2S — CID 8674945

IUPAC2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(SCC(=O)NCC(F)(F)F)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C18H16F3N3O2S/c1-2-24-16(26)13-7-11-5-3-4-6-12(11)8-14(13)23-17(24)27-9-15(25)22-10-18(19,20)21/h3-8H,2,9-10H2,1H3,(H,22,25)
InChIKeyKVQRHCWBYTWCEC-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.34
Rot. Bonds5

About 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 8674945) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID8674945
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(SCC(=O)NCC(F)(F)F)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C18H16F3N3O2S/c1-2-24-16(26)13-7-11-5-3-4-6-12(11)8-14(13)23-17(24)27-9-15(25)22-10-18(19,20)21/h3-8H,2,9-10H2,1H3,(H,22,25)
InChIKeyKVQRHCWBYTWCEC-UHFFFAOYSA-N
XLogP3.34
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetyl]amino]-N-methylacetamide
CID 8633148
N-carbamoyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674882
N'-acetyl-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetohydrazide
CID 8674995
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8674943
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2-ethylphenyl)acetamide
CID 8674979
N-(butylcarbamoyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8973360
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 8674833
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 8674846
N-(2,4-dimethylphenyl)-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetamide
CID 8674854
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8674921
3-ethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzo[g]quinazolin-4-one
CID 8674821
3-ethyl-2-(3-hydroxypropylsulfanyl)benzo[g]quinazolin-4-one
CID 110878644

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 8674945) is 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(SCC(=O)NCC(F)(F)F)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KVQRHCWBYTWCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-2-24-16(26)13-7-11-5-3-4-6-12(11)8-14(13)23-17(24)27-9-15(25)22-10-18(19,20)21/h3-8H,2,9-10H2,1H3,(H,22,25).
What are the key properties of 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 395.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 8674945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).