1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione

C18H13ClN4O3S — CID 23631950

IUPAC1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCOc1ccc(Cl)c2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C18H13ClN4O3S/c1-9-8-13(24)23(18(9)25)22-17-14-11(26-2)6-5-10(19)15(14)20-16(21-17)12-4-3-7-27-12/h3-8H,1-2H3,(H,20,21,22)
InChIKeyFAZJTQVDAJDGAY-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.66
Rot. Bonds4

About 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione

1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione (PubChem CID 23631950) has the molecular formula C18H13ClN4O3S and a molecular weight of 400.85 g/mol. Its IUPAC name is 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
PubChem CID23631950
Molecular FormulaC18H13ClN4O3S
Molecular Weight400.85 g/mol
Exact Mass400.04
IUPAC Name1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione
SMILESCOc1ccc(Cl)c2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12
InChIInChI=1S/C18H13ClN4O3S/c1-9-8-13(24)23(18(9)25)22-17-14-11(26-2)6-5-10(19)15(14)20-16(21-17)12-4-3-7-27-12/h3-8H,1-2H3,(H,20,21,22)
InChIKeyFAZJTQVDAJDGAY-UHFFFAOYSA-N
XLogP3.66
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.66
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-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione (CID 23631950) is 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione is COc1ccc(Cl)c2nc(-c3cccs3)nc(NN3C(=O)C=C(C)C3=O)c12.
What is the InChIKey of 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
The InChIKey is FAZJTQVDAJDGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3S/c1-9-8-13(24)23(18(9)25)22-17-14-11(26-2)6-5-10(19)15(14)20-16(21-17)12-4-3-7-27-12/h3-8H,1-2H3,(H,20,21,22).
What are the key properties of 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione?
1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione has a molecular weight of 400.85 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-chloro-5-methoxy-2-thiophen-2-ylquinazolin-4-yl)amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 23631950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).