2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

C24H17N3O2S — CID 4993378

IUPAC2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H17N3O2S/c28-22(19-14-25-20-12-6-4-10-17(19)20)15-30-24-26-21-13-7-5-11-18(21)23(29)27(24)16-8-2-1-3-9-16/h1-14,25H,15H2
InChIKeyBNTITCJIXZOFTG-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.84
Rot. Bonds5

About 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 4993378) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID4993378
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H17N3O2S/c28-22(19-14-25-20-12-6-4-10-17(19)20)15-30-24-26-21-13-7-5-11-18(21)23(29)27(24)16-8-2-1-3-9-16/h1-14,25H,15H2
InChIKeyBNTITCJIXZOFTG-UHFFFAOYSA-N
XLogP4.84
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 4993378) is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is BNTITCJIXZOFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c28-22(19-14-25-20-12-6-4-10-17(19)20)15-30-24-26-21-13-7-5-11-18(21)23(29)27(24)16-8-2-1-3-9-16/h1-14,25H,15H2.
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 411.49 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 4993378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).