2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine

C23H23N5O2S — CID 46207188

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1nc(C2COc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C23H23N5O2S/c1-28(2)9-10-31-23-17-11-15(16-12-24-25-13-16)7-8-18(17)26-22(27-23)21-14-29-19-5-3-4-6-20(19)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,24,25)
InChIKeyLXQJDZSUEMOBIA-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.19
Rot. Bonds6

About 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine

2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 46207188) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID46207188
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1nc(C2COc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C23H23N5O2S/c1-28(2)9-10-31-23-17-11-15(16-12-24-25-13-16)7-8-18(17)26-22(27-23)21-14-29-19-5-3-4-6-20(19)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,24,25)
InChIKeyLXQJDZSUEMOBIA-UHFFFAOYSA-N
XLogP4.19
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine (CID 46207188) is 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine is CN(C)CCSc1nc(C2COc3ccccc3O2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is LXQJDZSUEMOBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-28(2)9-10-31-23-17-11-15(16-12-24-25-13-16)7-8-18(17)26-22(27-23)21-14-29-19-5-3-4-6-20(19)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine?
2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 433.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 46207188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).