6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one

C25H21N3O2S — CID 135503936

IUPAC6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O2S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
InChIKeyVOTCSLPLSNWCIJ-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.04
Rot. Bonds6

About 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one

6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 135503936) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
PubChem CID135503936
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O2S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
InChIKeyVOTCSLPLSNWCIJ-UHFFFAOYSA-N
XLogP4.04
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one (CID 135503936) is 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)c2ccccc2)cc1.
What is the InChIKey of 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is VOTCSLPLSNWCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)31(30)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29).
What are the key properties of 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 427.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfinyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135503936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).