2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide

C24H19BrN4O2S — CID 4508333

IUPAC2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H19BrN4O2S/c1-16(17-7-3-2-4-8-17)27-28-22(30)15-32-24-26-21-10-6-5-9-20(21)23(31)29(24)19-13-11-18(25)12-14-19/h2-14H,15H2,1H3,(H,28,30)
InChIKeyTUPJOFJKBHHFFN-UHFFFAOYSA-N
MW507.41 g/mol
LogP4.78
Rot. Bonds6

About 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide

2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide (PubChem CID 4508333) has the molecular formula C24H19BrN4O2S and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
PubChem CID4508333
Molecular FormulaC24H19BrN4O2S
Molecular Weight507.41 g/mol
Exact Mass506.04
IUPAC Name2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide
SMILESCC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H19BrN4O2S/c1-16(17-7-3-2-4-8-17)27-28-22(30)15-32-24-26-21-10-6-5-9-20(21)23(31)29(24)19-13-11-18(25)12-14-19/h2-14H,15H2,1H3,(H,28,30)
InChIKeyTUPJOFJKBHHFFN-UHFFFAOYSA-N
XLogP4.78
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133773
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4508452
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4508338
N-[1-(4-bromophenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3400105
[4-[(Z)-N-[[2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 6078138
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6133590
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133666
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1400610
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736774
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135625924
N-[(4-bromophenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5019256
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 6133761

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide (CID 4508333) is 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide is CC(=NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide?
The InChIKey is TUPJOFJKBHHFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O2S/c1-16(17-7-3-2-4-8-17)27-28-22(30)15-32-24-26-21-10-6-5-9-20(21)23(31)29(24)19-13-11-18(25)12-14-19/h2-14H,15H2,1H3,(H,28,30).
What are the key properties of 2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide?
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-phenylethylideneamino)acetamide has a molecular weight of 507.41 g/mol, XLogP of 4.78, 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-(1-phenylethylideneamino)acetamide is sourced from PubChem (CID 4508333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).