3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

C16H13ClFN3O2S — CID 53366636

IUPAC3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESNn1c(SCCOc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H13ClFN3O2S/c17-10-1-6-13-14(9-10)20-16(21(19)15(13)22)24-8-7-23-12-4-2-11(18)3-5-12/h1-6,9H,7-8,19H2
InChIKeyNCFAKZIFFAWRCJ-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.07
Rot. Bonds5

About 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one

3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (PubChem CID 53366636) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
PubChem CID53366636
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC Name3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
SMILESNn1c(SCCOc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C16H13ClFN3O2S/c17-10-1-6-13-14(9-10)20-16(21(19)15(13)22)24-8-7-23-12-4-2-11(18)3-5-12/h1-6,9H,7-8,19H2
InChIKeyNCFAKZIFFAWRCJ-UHFFFAOYSA-N
XLogP3.07
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490167
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647
3-amino-7-chloro-2-[(2-chloro-4-fluorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490307
3-(2,5-dichlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 7915668
3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
3-amino-7-fluoro-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 53490272
3-amino-7-chloro-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 53366653
3-amino-7-chloro-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490303
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24671105
7-chloro-2-[2-(2-chlorophenoxy)ethylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 3969444
2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 40571977

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one (CID 53366636) is 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is Nn1c(SCCOc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
The InChIKey is NCFAKZIFFAWRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c17-10-1-6-13-14(9-10)20-16(21(19)15(13)22)24-8-7-23-12-4-2-11(18)3-5-12/h1-6,9H,7-8,19H2.
What are the key properties of 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one?
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one has a molecular weight of 365.82 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 53366636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).