CID 142804208

C24H20N3O3S+ — CID 142804208

IUPAC—
SMILESN[S+](=O)(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C24H19N3O3S/c25-31(29,30)21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2,(H2-,25,29,30)/p+1
InChIKeyHEMQZDGXJJOGIL-UHFFFAOYSA-O
MW430.51 g/mol
LogP3.24
Rot. Bonds4

About CID 142804208

CID 142804208 (PubChem CID 142804208) has the molecular formula C24H20N3O3S+ and a molecular weight of 430.51 g/mol.

Molecular Properties

Compound NameCID 142804208
PubChem CID142804208
Molecular FormulaC24H20N3O3S+
Molecular Weight430.51 g/mol
Exact Mass430.12
IUPAC Name—
SMILESN[S+](=O)(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C24H19N3O3S/c25-31(29,30)21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2,(H2-,25,29,30)/p+1
InChIKeyHEMQZDGXJJOGIL-UHFFFAOYSA-O
XLogP3.24
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22482196
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CID 4531532
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
CID 10454067
3-[(4-aminophenyl)methyl]-6-bromoquinazolin-4-one
CID 62055159
3-benzyl-6-hydroxy-7-methylquinazolin-4-one
CID 58824218
N-(3-benzyl-4-oxoquinazolin-6-yl)-2-hydroxyacetamide
CID 25155077
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
7-amino-3-benzyl-6-bromoquinazolin-4-one
CID 102442740
6-azido-3-benzylquinazolin-4-one
CID 152596490
4-[[6-[3-(3-fluorophenyl)prop-1-ynyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 22482135
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705

Frequently Asked Questions

What is the IUPAC name of CID 142804208?
The IUPAC name of CID 142804208 (CID 142804208) is not available.
What is the SMILES notation for CID 142804208?
The canonical SMILES for CID 142804208 is N[S+](=O)(O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of CID 142804208?
The InChIKey is HEMQZDGXJJOGIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19N3O3S/c25-31(29,30)21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2,(H2-,25,29,30)/p+1.
What are the key properties of CID 142804208?
CID 142804208 has a molecular weight of 430.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142804208 is sourced from PubChem (CID 142804208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).