2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide

C23H18ClN3OS — CID 46934534

IUPAC2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H18ClN3OS/c1-15-7-9-16(10-8-15)22-26-20-12-11-17(24)13-19(20)23(27-22)29-14-21(28)25-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,28)
InChIKeyYKBYWBQBGMYHNV-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.99
Rot. Bonds5

About 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide

2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide (PubChem CID 46934534) has the molecular formula C23H18ClN3OS and a molecular weight of 419.94 g/mol. Its IUPAC name is 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
PubChem CID46934534
Molecular FormulaC23H18ClN3OS
Molecular Weight419.94 g/mol
Exact Mass419.09
IUPAC Name2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C23H18ClN3OS/c1-15-7-9-16(10-8-15)22-26-20-12-11-17(24)13-19(20)23(27-22)29-14-21(28)25-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,28)
InChIKeyYKBYWBQBGMYHNV-UHFFFAOYSA-N
XLogP5.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.94
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide (CID 46934534) is 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide is Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide?
The InChIKey is YKBYWBQBGMYHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS/c1-15-7-9-16(10-8-15)22-26-20-12-11-17(24)13-19(20)23(27-22)29-14-21(28)25-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,25,28).
What are the key properties of 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide?
2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide has a molecular weight of 419.94 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 46934534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).