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

C25H21ClN4O4S — CID 126962560

IUPAC2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H21ClN4O4S/c1-33-19-8-3-16(4-9-19)14-27-29-23(31)15-35-25-28-22-12-5-17(26)13-21(22)24(32)30(25)18-6-10-20(34-2)11-7-18/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+
InChIKeyIGKDDNFFWVYXJT-MZJWZYIUSA-N
MW508.99 g/mol
LogP4.30
Rot. Bonds8

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

2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 126962560) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
PubChem CID126962560
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H21ClN4O4S/c1-33-19-8-3-16(4-9-19)14-27-29-23(31)15-35-25-28-22-12-5-17(26)13-21(22)24(32)30(25)18-6-10-20(34-2)11-7-18/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+
InChIKeyIGKDDNFFWVYXJT-MZJWZYIUSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide (CID 126962560) is 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is IGKDDNFFWVYXJT-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-33-19-8-3-16(4-9-19)14-27-29-23(31)15-35-25-28-22-12-5-17(26)13-21(22)24(32)30(25)18-6-10-20(34-2)11-7-18/h3-14H,15H2,1-2H3,(H,29,31)/b27-14+.
What are the key properties of 2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide?
2-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)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-[6-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126962560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).