2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

C24H21BrN4O2S — CID 1285035

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN4O2S/c1-28(2)18-13-9-17(10-14-18)26-22(30)15-32-24-27-21-6-4-3-5-20(21)23(31)29(24)19-11-7-16(25)8-12-19/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyKDYPIGJTVIJGAO-UHFFFAOYSA-N
MW509.43 g/mol
LogP4.95
Rot. Bonds6

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 1285035) has the molecular formula C24H21BrN4O2S and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID1285035
Molecular FormulaC24H21BrN4O2S
Molecular Weight509.43 g/mol
Exact Mass508.06
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrN4O2S/c1-28(2)18-13-9-17(10-14-18)26-22(30)15-32-24-27-21-6-4-3-5-20(21)23(31)29(24)19-11-7-16(25)8-12-19/h3-14H,15H2,1-2H3,(H,26,30)
InChIKeyKDYPIGJTVIJGAO-UHFFFAOYSA-N
XLogP4.95
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide (CID 1285035) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is KDYPIGJTVIJGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2S/c1-28(2)18-13-9-17(10-14-18)26-22(30)15-32-24-27-21-6-4-3-5-20(21)23(31)29(24)19-11-7-16(25)8-12-19/h3-14H,15H2,1-2H3,(H,26,30).
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 509.43 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 1285035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).