1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one

C22H24N4OS — CID 59213791

IUPAC1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESC=CCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIInChI=1S/C22H24N4OS/c1-5-8-28-20-15(7-6-14-19(20)24-12-25-21(14)23)26-11-13(2)18-16(26)9-22(3,4)10-17(18)27/h5-7,11-12H,1,8-10H2,2-4H3,(H2,23,24,25)
InChIKeyGAGAVIWEYLYMIO-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.74
Rot. Bonds4

About 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one

1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 59213791) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID59213791
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESC=CCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIInChI=1S/C22H24N4OS/c1-5-8-28-20-15(7-6-14-19(20)24-12-25-21(14)23)26-11-13(2)18-16(26)9-22(3,4)10-17(18)27/h5-7,11-12H,1,8-10H2,2-4H3,(H2,23,24,25)
InChIKeyGAGAVIWEYLYMIO-UHFFFAOYSA-N
XLogP4.74
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 25061752
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CID 21859631
CID 21859631
CID 25060727
CID 25060727
CID 25060729
CID 25060729
CID 25061495
CID 25061495
CID 25061756
CID 25061756
CID 25063093
CID 25063093
CID 59213787
CID 59213787
CID 25060728
CID 25060728
CID 25061757
CID 25061757
CID 25063092
CID 25063092

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one (CID 59213791) is 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one is C=CCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12.
What is the InChIKey of 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is GAGAVIWEYLYMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-5-8-28-20-15(7-6-14-19(20)24-12-25-21(14)23)26-11-13(2)18-16(26)9-22(3,4)10-17(18)27/h5-7,11-12H,1,8-10H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 392.53 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-8-prop-2-enylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 59213791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).