methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate

C18H16FN3O4S — CID 53490167

IUPACmethyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCCOc3ccc(F)cc3)nc2c1
InChIInChI=1S/C18H16FN3O4S/c1-25-17(24)11-2-7-14-15(10-11)21-18(22(20)16(14)23)27-9-8-26-13-5-3-12(19)4-6-13/h2-7,10H,8-9,20H2,1H3
InChIKeyGGUIWVQBAITILT-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.21
Rot. Bonds6

About methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate

methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate (PubChem CID 53490167) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
PubChem CID53490167
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Namemethyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(N)c(SCCOc3ccc(F)cc3)nc2c1
InChIInChI=1S/C18H16FN3O4S/c1-25-17(24)11-2-7-14-15(10-11)21-18(22(20)16(14)23)27-9-8-26-13-5-3-12(19)4-6-13/h2-7,10H,8-9,20H2,1H3
InChIKeyGGUIWVQBAITILT-UHFFFAOYSA-N
XLogP2.21
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 53490178
3-amino-7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]quinazolin-4-one
CID 53366636
methyl 3-amino-2-(cyanomethylsulfanyl)-4-oxoquinazoline-7-carboxylate
CID 53490168
methyl 2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)-4-oxoquinazoline-7-carboxylate
CID 55320861
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
methyl 3-(3-methoxypropyl)-2-[2-(3-methylbutoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 55883318
7-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 112775431
methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200456
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647
3-(4-fluorophenyl)-N-(2-methoxyethyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxamide
CID 46284599
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxoquinazoline-7-carboxamide
CID 46284288

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The IUPAC name of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate (CID 53490167) is methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(N)c(SCCOc3ccc(F)cc3)nc2c1.
What is the InChIKey of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
The InChIKey is GGUIWVQBAITILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-25-17(24)11-2-7-14-15(10-11)21-18(22(20)16(14)23)27-9-8-26-13-5-3-12(19)4-6-13/h2-7,10H,8-9,20H2,1H3.
What are the key properties of methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate?
methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(4-fluorophenoxy)ethylsulfanyl]-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 53490167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).