1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one

C21H24N4O2S — CID 25063094

IUPAC1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cn(-c2ccc3c(N)ncnc3c2SCCO)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24N4O2S/c1-12-10-25(15-8-21(2,3)9-16(27)17(12)15)14-5-4-13-18(19(14)28-7-6-26)23-11-24-20(13)22/h4-5,10-11,26H,6-9H2,1-3H3,(H2,22,23,24)
InChIKeyTXDLSWKHWHIQFF-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.55
Rot. Bonds4

About 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one

1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 25063094) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID25063094
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCc1cn(-c2ccc3c(N)ncnc3c2SCCO)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C21H24N4O2S/c1-12-10-25(15-8-21(2,3)9-16(27)17(12)15)14-5-4-13-18(19(14)28-7-6-26)23-11-24-20(13)22/h4-5,10-11,26H,6-9H2,1-3H3,(H2,22,23,24)
InChIKeyTXDLSWKHWHIQFF-UHFFFAOYSA-N
XLogP3.55
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one (CID 25063094) is 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one is Cc1cn(-c2ccc3c(N)ncnc3c2SCCO)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is TXDLSWKHWHIQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-12-10-25(15-8-21(2,3)9-16(27)17(12)15)14-5-4-13-18(19(14)28-7-6-26)23-11-24-20(13)22/h4-5,10-11,26H,6-9H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one?
1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 396.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-8-(2-hydroxyethylsulfanyl)quinazolin-7-yl]-3,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 25063094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).