3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C25H23N3O3S — CID 40906231

IUPAC3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C25H23N3O3S/c1-16-14-18-8-3-6-12-22(18)28(16)23(29)17(2)32-25-26-21-11-5-4-10-20(21)24(30)27(25)15-19-9-7-13-31-19/h3-13,16-17H,14-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyBUGUUDVYWWMCED-SJORKVTESA-N
MW445.54 g/mol
LogP4.50
Rot. Bonds5

About 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one

3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 40906231) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID40906231
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Name3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C25H23N3O3S/c1-16-14-18-8-3-6-12-22(18)28(16)23(29)17(2)32-25-26-21-11-5-4-10-20(21)24(30)27(25)15-19-9-7-13-31-19/h3-13,16-17H,14-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyBUGUUDVYWWMCED-SJORKVTESA-N
XLogP4.50
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(furan-2-ylmethyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4780529
2-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 16510979
2-[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 42155758
3-[(2R)-butan-2-yl]-2-[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 11926055
3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 41449778
4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 98407988
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 42934866
N-[4-[2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112776353
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16510962
methyl 2-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(furan-2-ylmethyl)-4-oxoquinazoline-7-carboxylate
CID 42902907
2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 2097423

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 40906231) is 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one is C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is BUGUUDVYWWMCED-SJORKVTESA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-14-18-8-3-6-12-22(18)28(16)23(29)17(2)32-25-26-21-11-5-4-10-20(21)24(30)27(25)15-19-9-7-13-31-19/h3-13,16-17H,14-15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 445.54 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 40906231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).