1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione

C17H12N4O3S — CID 177168132

IUPAC1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
SMILESCOc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=CC3=O)c12
InChIInChI=1S/C17H12N4O3S/c1-24-11-5-2-4-10-15(11)17(20-21-13(22)7-8-14(21)23)19-16(18-10)12-6-3-9-25-12/h2-9H,1H3,(H,18,19,20)
InChIKeySYOVDIQSOQYKHR-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.62
Rot. Bonds4

About 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione

1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione (PubChem CID 177168132) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
PubChem CID177168132
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione
SMILESCOc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=CC3=O)c12
InChIInChI=1S/C17H12N4O3S/c1-24-11-5-2-4-10-15(11)17(20-21-13(22)7-8-14(21)23)19-16(18-10)12-6-3-9-25-12/h2-9H,1H3,(H,18,19,20)
InChIKeySYOVDIQSOQYKHR-UHFFFAOYSA-N
XLogP2.62
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione (CID 177168132) is 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione is COc1cccc2nc(-c3cccs3)nc(NN3C(=O)C=CC3=O)c12.
What is the InChIKey of 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
The InChIKey is SYOVDIQSOQYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c1-24-11-5-2-4-10-15(11)17(20-21-13(22)7-8-14(21)23)19-16(18-10)12-6-3-9-25-12/h2-9H,1H3,(H,18,19,20).
What are the key properties of 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione?
1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione has a molecular weight of 352.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 177168132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).