2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

C27H26N4O6S — CID 126962562

IUPAC2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N4O6S/c1-34-19-9-5-17(6-10-19)15-28-30-25(32)16-38-27-29-22-14-24(37-4)23(36-3)13-21(22)26(33)31(27)18-7-11-20(35-2)12-8-18/h5-15H,16H2,1-4H3,(H,30,32)/b28-15+
InChIKeyGEZWHVMXZMBDMR-RWPZCVJISA-N
MW534.59 g/mol
LogP3.66
Rot. Bonds10

About 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide

2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 126962562) has the molecular formula C27H26N4O6S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID126962562
Molecular FormulaC27H26N4O6S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N4O6S/c1-34-19-9-5-17(6-10-19)15-28-30-25(32)16-38-27-29-22-14-24(37-4)23(36-3)13-21(22)26(33)31(27)18-7-11-20(35-2)12-8-18/h5-15H,16H2,1-4H3,(H,30,32)/b28-15+
InChIKeyGEZWHVMXZMBDMR-RWPZCVJISA-N
XLogP3.66
TPSA113.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 126962562) is 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is GEZWHVMXZMBDMR-RWPZCVJISA-N. The full InChI is InChI=1S/C27H26N4O6S/c1-34-19-9-5-17(6-10-19)15-28-30-25(32)16-38-27-29-22-14-24(37-4)23(36-3)13-21(22)26(33)31(27)18-7-11-20(35-2)12-8-18/h5-15H,16H2,1-4H3,(H,30,32)/b28-15+.
What are the key properties of 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 534.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethoxy-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126962562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).