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

C23H28N4OS — CID 25061756

IUPAC1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCCCCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIInChI=1S/C23H28N4OS/c1-5-6-9-29-21-16(8-7-15-20(21)25-13-26-22(15)24)27-12-14(2)19-17(27)10-23(3,4)11-18(19)28/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,26)
InChIKeyJWMNNGKBRMWHGI-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.36
Rot. Bonds5

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

1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one (PubChem CID 25061756) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one.

Molecular Properties

Compound Name1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one
PubChem CID25061756
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one
SMILESCCCCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12
InChIInChI=1S/C23H28N4OS/c1-5-6-9-29-21-16(8-7-15-20(21)25-13-26-22(15)24)27-12-14(2)19-17(27)10-23(3,4)11-18(19)28/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,26)
InChIKeyJWMNNGKBRMWHGI-UHFFFAOYSA-N
XLogP5.36
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The IUPAC name of 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one (CID 25061756) is 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one.
What is the SMILES notation for 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The canonical SMILES for 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one is CCCCSc1c(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc2c(N)ncnc12.
What is the InChIKey of 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
The InChIKey is JWMNNGKBRMWHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-6-9-29-21-16(8-7-15-20(21)25-13-26-22(15)24)27-12-14(2)19-17(27)10-23(3,4)11-18(19)28/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one?
1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one has a molecular weight of 408.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-8-butylsulfanylquinazolin-7-yl)-3,6,6-trimethyl-5,7-dihydroindol-4-one is sourced from PubChem (CID 25061756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).