6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one

C16H15ClN4O2S — CID 144834145

IUPAC6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one
SMILESCCS(=O)c1ccc(Cl)cc1Nn1cnc2ccc(N)cc2c1=O
InChIInChI=1S/C16H15ClN4O2S/c1-2-24(23)15-6-3-10(17)7-14(15)20-21-9-19-13-5-4-11(18)8-12(13)16(21)22/h3-9,20H,2,18H2,1H3
InChIKeyDDMHKACBLDBWCX-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.63
Rot. Bonds4

About 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one

6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one (PubChem CID 144834145) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one
PubChem CID144834145
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one
SMILESCCS(=O)c1ccc(Cl)cc1Nn1cnc2ccc(N)cc2c1=O
InChIInChI=1S/C16H15ClN4O2S/c1-2-24(23)15-6-3-10(17)7-14(15)20-21-9-19-13-5-4-11(18)8-12(13)16(21)22/h3-9,20H,2,18H2,1H3
InChIKeyDDMHKACBLDBWCX-UHFFFAOYSA-N
XLogP2.63
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one?
The IUPAC name of 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one (CID 144834145) is 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one.
What is the SMILES notation for 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one?
The canonical SMILES for 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one is CCS(=O)c1ccc(Cl)cc1Nn1cnc2ccc(N)cc2c1=O.
What is the InChIKey of 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one?
The InChIKey is DDMHKACBLDBWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-2-24(23)15-6-3-10(17)7-14(15)20-21-9-19-13-5-4-11(18)8-12(13)16(21)22/h3-9,20H,2,18H2,1H3.
What are the key properties of 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one?
6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one has a molecular weight of 362.84 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one is sourced from PubChem (CID 144834145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).