1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione

C19H16N4O4S — CID 15435240

IUPAC1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCOc1cc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2cc1OC
InChIInChI=1S/C19H16N4O4S/c1-10-7-16(24)23(19(10)25)22-17-11-8-13(26-2)14(27-3)9-12(11)20-18(21-17)15-5-4-6-28-15/h4-9H,1-3H3,(H,20,21,22)
InChIKeyXAOSTTDZPGBTEB-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.02
Rot. Bonds5

About 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione

1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione (PubChem CID 15435240) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
PubChem CID15435240
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCOc1cc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2cc1OC
InChIInChI=1S/C19H16N4O4S/c1-10-7-16(24)23(19(10)25)22-17-11-8-13(26-2)14(27-3)9-12(11)20-18(21-17)15-5-4-6-28-15/h4-9H,1-3H3,(H,20,21,22)
InChIKeyXAOSTTDZPGBTEB-UHFFFAOYSA-N
XLogP3.02
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione (CID 15435240) is 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione is COc1cc2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c2cc1OC.
What is the InChIKey of 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The InChIKey is XAOSTTDZPGBTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-10-7-16(24)23(19(10)25)22-17-11-8-13(26-2)14(27-3)9-12(11)20-18(21-17)15-5-4-6-28-15/h4-9H,1-3H3,(H,20,21,22).
What are the key properties of 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione has a molecular weight of 396.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 15435240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).