2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one

C28H25N3O4S — CID 46644254

IUPAC2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H25N3O4S/c1-17(26(33)20-11-12-25-19(15-20)13-14-30(25)18(2)32)36-28-29-24-10-5-4-9-23(24)27(34)31(28)21-7-6-8-22(16-21)35-3/h4-12,15-17H,13-14H2,1-3H3
InChIKeyXQWKATQSHOEGOB-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.67
Rot. Bonds6

About 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one

2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 46644254) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID46644254
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Name2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nc3ccccc3c2=O)c1
InChIInChI=1S/C28H25N3O4S/c1-17(26(33)20-11-12-25-19(15-20)13-14-30(25)18(2)32)36-28-29-24-10-5-4-9-23(24)27(34)31(28)21-7-6-8-22(16-21)35-3/h4-12,15-17H,13-14H2,1-3H3
InChIKeyXQWKATQSHOEGOB-UHFFFAOYSA-N
XLogP4.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 18292230
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CID 7440062
2-[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 27351037
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one
CID 2661745
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(2S)-N-cyclopentyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631950
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CID 24527271
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46616970
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-6-chloro-3-(2-methylpropyl)quinazolin-4-one
CID 24527546
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17454497
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533100
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one (CID 46644254) is 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(SC(C)C(=O)c3ccc4c(c3)CCN4C(C)=O)nc3ccccc3c2=O)c1.
What is the InChIKey of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is XQWKATQSHOEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-17(26(33)20-11-12-25-19(15-20)13-14-30(25)18(2)32)36-28-29-24-10-5-4-9-23(24)27(34)31(28)21-7-6-8-22(16-21)35-3/h4-12,15-17H,13-14H2,1-3H3.
What are the key properties of 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one?
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 499.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 46644254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).