(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide

C21H15BrN4OS — CID 56662783

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H15BrN4OS/c22-14-3-1-4-15(11-14)26-21-18-12-16(6-8-19(18)23-13-24-21)25-20(27)9-7-17-5-2-10-28-17/h1-13H,(H,25,27)(H,23,24,26)/b9-7+
InChIKeyMOHKSTTUHADHLN-VQHVLOKHSA-N
MW451.35 g/mol
LogP5.85
Rot. Bonds5

About (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 56662783) has the molecular formula C21H15BrN4OS and a molecular weight of 451.35 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID56662783
Molecular FormulaC21H15BrN4OS
Molecular Weight451.35 g/mol
Exact Mass450.01
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C21H15BrN4OS/c22-14-3-1-4-15(11-14)26-21-18-12-16(6-8-19(18)23-13-24-21)25-20(27)9-7-17-5-2-10-28-17/h1-13H,(H,25,27)(H,23,24,26)/b9-7+
InChIKeyMOHKSTTUHADHLN-VQHVLOKHSA-N
XLogP5.85
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide (CID 56662783) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MOHKSTTUHADHLN-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H15BrN4OS/c22-14-3-1-4-15(11-14)26-21-18-12-16(6-8-19(18)23-13-24-21)25-20(27)9-7-17-5-2-10-28-17/h1-13H,(H,25,27)(H,23,24,26)/b9-7+.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 451.35 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 56662783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).