2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione

C22H21N3O4S — CID 175452423

IUPAC2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione
SMILESCOc1cc2ncnc(C(S)CCCN3C(=O)c4ccccc4C3=O)c2cc1OC
InChIInChI=1S/C22H21N3O4S/c1-28-17-10-15-16(11-18(17)29-2)23-12-24-20(15)19(30)8-5-9-25-21(26)13-6-3-4-7-14(13)22(25)27/h3-4,6-7,10-12,19,30H,5,8-9H2,1-2H3
InChIKeyYCDSGHTWJDYZHV-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.69
Rot. Bonds7

About 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione

2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione (PubChem CID 175452423) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione
PubChem CID175452423
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione
SMILESCOc1cc2ncnc(C(S)CCCN3C(=O)c4ccccc4C3=O)c2cc1OC
InChIInChI=1S/C22H21N3O4S/c1-28-17-10-15-16(11-18(17)29-2)23-12-24-20(15)19(30)8-5-9-25-21(26)13-6-3-4-7-14(13)22(25)27/h3-4,6-7,10-12,19,30H,5,8-9H2,1-2H3
InChIKeyYCDSGHTWJDYZHV-UHFFFAOYSA-N
XLogP3.69
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione (CID 175452423) is 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione is COc1cc2ncnc(C(S)CCCN3C(=O)c4ccccc4C3=O)c2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione?
The InChIKey is YCDSGHTWJDYZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-28-17-10-15-16(11-18(17)29-2)23-12-24-20(15)19(30)8-5-9-25-21(26)13-6-3-4-7-14(13)22(25)27/h3-4,6-7,10-12,19,30H,5,8-9H2,1-2H3.
What are the key properties of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione?
2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione has a molecular weight of 423.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinazolin-4-yl)-4-sulfanylbutyl]isoindole-1,3-dione is sourced from PubChem (CID 175452423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).