2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide

C25H21ClN4O4S — CID 3760430

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-33-19-11-12-22(34-2)16(13-19)14-27-29-23(31)15-35-25-28-21-6-4-3-5-20(21)24(32)30(25)18-9-7-17(26)8-10-18/h3-14H,15H2,1-2H3,(H,29,31)
InChIKeyIMAANRHRIHNJBW-UHFFFAOYSA-N
MW508.99 g/mol
LogP4.30
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 3760430) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID3760430
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-33-19-11-12-22(34-2)16(13-19)14-27-29-23(31)15-35-25-28-21-6-4-3-5-20(21)24(32)30(25)18-9-7-17(26)8-10-18/h3-14H,15H2,1-2H3,(H,29,31)
InChIKeyIMAANRHRIHNJBW-UHFFFAOYSA-N
XLogP4.30
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 6878528
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630204
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136736873
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136736882
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136846300
2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6880279
N-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878561
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98144637
N-[(2-chlorophenyl)methylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4510714
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 6880129
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 136689616
N-[(E)-benzylideneamino]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6878774

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide (CID 3760430) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(C=NNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is IMAANRHRIHNJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-33-19-11-12-22(34-2)16(13-19)14-27-29-23(31)15-35-25-28-21-6-4-3-5-20(21)24(32)30(25)18-9-7-17(26)8-10-18/h3-14H,15H2,1-2H3,(H,29,31).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 508.99 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).