2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide

C25H18FN5O3S — CID 135465677

IUPAC2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide
SMILESCc1ccc2[nH]c(O)c(/N=N/C(=O)CSc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)c2c1
InChIInChI=1S/C25H18FN5O3S/c1-14-7-9-19-17(11-14)22(23(33)27-19)30-29-21(32)13-35-25-28-20-10-8-15(26)12-18(20)24(34)31(25)16-5-3-2-4-6-16/h2-12,27,33H,13H2,1H3/b30-29+
InChIKeyJUTTVLJKFPHAIB-QVIHXGFCSA-N
MW487.52 g/mol
LogP5.42
Rot. Bonds5

About 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide

2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide (PubChem CID 135465677) has the molecular formula C25H18FN5O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide.

Molecular Properties

Compound Name2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide
PubChem CID135465677
Molecular FormulaC25H18FN5O3S
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Name2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide
SMILESCc1ccc2[nH]c(O)c(/N=N/C(=O)CSc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)c2c1
InChIInChI=1S/C25H18FN5O3S/c1-14-7-9-19-17(11-14)22(23(33)27-19)30-29-21(32)13-35-25-28-20-10-8-15(26)12-18(20)24(34)31(25)16-5-3-2-4-6-16/h2-12,27,33H,13H2,1H3/b30-29+
InChIKeyJUTTVLJKFPHAIB-QVIHXGFCSA-N
XLogP5.42
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-6-methyl-3-phenylquinazolin-4-one
CID 175667679
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-naphthalen-1-yloxyacetamide
CID 4634793
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 135758945
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4500772
2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
CID 71730589
3-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 127032464
N-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 135758933
N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-(2-oxo-3H-indol-1-yl)acetamide
CID 167527216
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
The IUPAC name of 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide (CID 135465677) is 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide.
What is the SMILES notation for 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
The canonical SMILES for 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide is Cc1ccc2[nH]c(O)c(/N=N/C(=O)CSc3nc4ccc(F)cc4c(=O)n3-c3ccccc3)c2c1.
What is the InChIKey of 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
The InChIKey is JUTTVLJKFPHAIB-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H18FN5O3S/c1-14-7-9-19-17(11-14)22(23(33)27-19)30-29-21(32)13-35-25-28-20-10-8-15(26)12-18(20)24(34)31(25)16-5-3-2-4-6-16/h2-12,27,33H,13H2,1H3/b30-29+.
What are the key properties of 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide?
2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide has a molecular weight of 487.52 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]acetamide is sourced from PubChem (CID 135465677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).