3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C26H19N3O3S — CID 2491242

IUPAC3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H19N3O3S/c1-16(30)17-10-12-18(13-11-17)29-25(32)20-7-3-5-9-23(20)28-26(29)33-15-24(31)21-14-27-22-8-4-2-6-19(21)22/h2-14,27H,15H2,1H3
InChIKeyJXPZAZXMHFXFIL-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.04
Rot. Bonds6

About 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2491242) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2491242
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Name3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H19N3O3S/c1-16(30)17-10-12-18(13-11-17)29-25(32)20-7-3-5-9-23(20)28-26(29)33-15-24(31)21-14-27-22-8-4-2-6-19(21)22/h2-14,27H,15H2,1H3
InChIKeyJXPZAZXMHFXFIL-UHFFFAOYSA-N
XLogP5.04
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 2491242) is 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is JXPZAZXMHFXFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-16(30)17-10-12-18(13-11-17)29-25(32)20-7-3-5-9-23(20)28-26(29)33-15-24(31)21-14-27-22-8-4-2-6-19(21)22/h2-14,27H,15H2,1H3.
What are the key properties of 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 453.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2491242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).