[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C27H23BrN4O6S — CID 4508155

IUPAC[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C27H23BrN4O6S/c1-16(33)38-25-22(36-2)12-17(13-23(25)37-3)14-29-31-24(34)15-39-27-30-21-7-5-4-6-20(21)26(35)32(27)19-10-8-18(28)9-11-19/h4-14H,15H2,1-3H3,(H,31,34)
InChIKeyZTIDOCOVVSRICQ-UHFFFAOYSA-N
MW611.47 g/mol
LogP4.33
Rot. Bonds9

About [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 4508155) has the molecular formula C27H23BrN4O6S and a molecular weight of 611.47 g/mol. Its IUPAC name is [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID4508155
Molecular FormulaC27H23BrN4O6S
Molecular Weight611.47 g/mol
Exact Mass610.05
IUPAC Name[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc(OC)c1OC(C)=O
InChIInChI=1S/C27H23BrN4O6S/c1-16(33)38-25-22(36-2)12-17(13-23(25)37-3)14-29-31-24(34)15-39-27-30-21-7-5-4-6-20(21)26(35)32(27)19-10-8-18(28)9-11-19/h4-14H,15H2,1-3H3,(H,31,34)
InChIKeyZTIDOCOVVSRICQ-UHFFFAOYSA-N
XLogP4.33
TPSA121.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6886268
[2,6-dimethoxy-4-[(E)-[[2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenyl] acetate
CID 6865829
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4508153
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 135641705
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6133593
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135648225
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136846300
N-[(Z)-(3-bromophenyl)methylideneamino]-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6133538
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
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98144637

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 4508155) is [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is ZTIDOCOVVSRICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O6S/c1-16(33)38-25-22(36-2)12-17(13-23(25)37-3)14-29-31-24(34)15-39-27-30-21-7-5-4-6-20(21)26(35)32(27)19-10-8-18(28)9-11-19/h4-14H,15H2,1-3H3,(H,31,34).
What are the key properties of [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 611.47 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 4508155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).