3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

C27H25N3O4S — CID 2401309

IUPAC3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H25N3O4S/c1-17-14-18-8-4-7-11-22(18)29(17)25(31)16-35-27-28-21-10-6-5-9-20(21)26(32)30(27)19-12-13-23(33-2)24(15-19)34-3/h4-13,15,17H,14,16H2,1-3H3/t17-/m0/s1
InChIKeyNQHBMEXAEOLQFY-KRWDZBQOSA-N
MW487.58 g/mol
LogP4.47
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one

3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 2401309) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID2401309
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H25N3O4S/c1-17-14-18-8-4-7-11-22(18)29(17)25(31)16-35-27-28-21-10-6-5-9-20(21)26(32)30(27)19-12-13-23(33-2)24(15-19)34-3/h4-13,15,17H,14,16H2,1-3H3/t17-/m0/s1
InChIKeyNQHBMEXAEOLQFY-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 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2401310
3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3692870
7-chloro-3-(4-chlorophenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4536880
3-methyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5040755
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25423779
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
3-(3-hydroxypropyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42982420
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one (CID 2401309) is 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is COc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is NQHBMEXAEOLQFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-17-14-18-8-4-7-11-22(18)29(17)25(31)16-35-27-28-21-10-6-5-9-20(21)26(32)30(27)19-12-13-23(33-2)24(15-19)34-3/h4-13,15,17H,14,16H2,1-3H3/t17-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one?
3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-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 3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2401309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).