2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one

C27H25N3O4S — CID 2661745

IUPAC2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H25N3O4S/c1-17(25(31)29-15-14-18-8-4-7-11-22(18)29)35-27-28-21-10-6-5-9-20(21)26(32)30(27)19-12-13-23(33-2)24(16-19)34-3/h4-13,16-17H,14-15H2,1-3H3/t17-/m0/s1
InChIKeyCJMQHQMMOWEVFQ-KRWDZBQOSA-N
MW487.58 g/mol
LogP4.47
Rot. Bonds6

About 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one

2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one (PubChem CID 2661745) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one
PubChem CID2661745
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(S[C@@H](C)C(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H25N3O4S/c1-17(25(31)29-15-14-18-8-4-7-11-22(18)29)35-27-28-21-10-6-5-9-20(21)26(32)30(27)19-12-13-23(33-2)24(16-19)34-3/h4-13,16-17H,14-15H2,1-3H3/t17-/m0/s1
InChIKeyCJMQHQMMOWEVFQ-KRWDZBQOSA-N
XLogP4.47
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
2-[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 46644254
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
3-[(2-chlorophenyl)methyl]-2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42898720
3-(3-methoxyphenyl)-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7440062
(2R)-N-carbamoyl-2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2081402
3-(3,4-dimethylphenyl)-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-4-one
CID 7845428
N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46824543

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one (CID 2661745) is 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(S[C@@H](C)C(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one?
The InChIKey is CJMQHQMMOWEVFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17(25(31)29-15-14-18-8-4-7-11-22(18)29)35-27-28-21-10-6-5-9-20(21)26(32)30(27)19-12-13-23(33-2)24(16-19)34-3/h4-13,16-17H,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one?
2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one has a molecular weight of 487.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(3,4-dimethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 2661745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).