N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

C28H29N3O2S — CID 5094887

IUPACN-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIInChI=1S/C28H29N3O2S/c1-18(2)17-31-27(33)22-12-8-9-13-23(22)30-28(31)34-25(21-10-6-5-7-11-21)26(32)29-24-16-19(3)14-15-20(24)4/h5-16,18,25H,17H2,1-4H3,(H,29,32)
InChIKeyARZYNFQOZNAYTJ-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.14
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 5094887) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
PubChem CID5094887
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1
InChIInChI=1S/C28H29N3O2S/c1-18(2)17-31-27(33)22-12-8-9-13-23(22)30-28(31)34-25(21-10-6-5-7-11-21)26(32)29-24-16-19(3)14-15-20(24)4/h5-16,18,25H,17H2,1-4H3,(H,29,32)
InChIKeyARZYNFQOZNAYTJ-UHFFFAOYSA-N
XLogP6.14
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (CID 5094887) is N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nc3ccccc3c(=O)n2CC(C)C)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The InChIKey is ARZYNFQOZNAYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-18(2)17-31-27(33)22-12-8-9-13-23(22)30-28(31)34-25(21-10-6-5-7-11-21)26(32)29-24-16-19(3)14-15-20(24)4/h5-16,18,25H,17H2,1-4H3,(H,29,32).
What are the key properties of N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 471.63 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 5094887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).