2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid

C16H12BrN3O3S — CID 44590762

IUPAC2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid
SMILESNn1c(SC(C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H12BrN3O3S/c17-10-6-7-12-11(8-10)14(21)20(18)16(19-12)24-13(15(22)23)9-4-2-1-3-5-9/h1-8,13H,18H2,(H,22,23)
InChIKeyPFGXJDTYIGQGBP-UHFFFAOYSA-N
MW406.26 g/mol
LogP2.79
Rot. Bonds4

About 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid

2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 44590762) has the molecular formula C16H12BrN3O3S and a molecular weight of 406.26 g/mol. Its IUPAC name is 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID44590762
Molecular FormulaC16H12BrN3O3S
Molecular Weight406.26 g/mol
Exact Mass404.98
IUPAC Name2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid
SMILESNn1c(SC(C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H12BrN3O3S/c17-10-6-7-12-11(8-10)14(21)20(18)16(19-12)24-13(15(22)23)9-4-2-1-3-5-9/h1-8,13H,18H2,(H,22,23)
InChIKeyPFGXJDTYIGQGBP-UHFFFAOYSA-N
XLogP2.79
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-6-bromo-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 53490231
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46825133
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
6-bromo-3-phenyl-2-[(1S)-1-phenylethyl]sulfanylquinazolin-4-one
CID 2222928
3-amino-6-bromo-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 53490241
6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 26012472
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetic acid
CID 60708323
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
2-(6-bromo-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 7876762
3-amino-2-[(3-bromophenyl)methylsulfanyl]-6-methylquinazolin-4-one
CID 53366677
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566
4-amino-6-methyl-3-(2-oxo-1,2-diphenylethyl)sulfanyl-1,2,4-triazin-5-one
CID 4240896

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid (CID 44590762) is 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid is Nn1c(SC(C(=O)O)c2ccccc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is PFGXJDTYIGQGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O3S/c17-10-6-7-12-11(8-10)14(21)20(18)16(19-12)24-13(15(22)23)9-4-2-1-3-5-9/h1-8,13H,18H2,(H,22,23).
What are the key properties of 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid?
2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 406.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 44590762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).