N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide

C21H19BrFN5O2S — CID 16679247

IUPACN-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1SCCNC(C)=O
InChIInChI=1S/C21H19BrFN5O2S/c1-3-20(30)27-18-9-14-17(10-19(18)31-7-6-24-12(2)29)25-11-26-21(14)28-16-5-4-13(22)8-15(16)23/h3-5,8-11H,1,6-7H2,2H3,(H,24,29)(H,27,30)(H,25,26,28)
InChIKeyRLCCESPCQUPJAN-UHFFFAOYSA-N
MW504.39 g/mol
LogP4.63
Rot. Bonds8

About N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide

N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 16679247) has the molecular formula C21H19BrFN5O2S and a molecular weight of 504.39 g/mol. Its IUPAC name is N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID16679247
Molecular FormulaC21H19BrFN5O2S
Molecular Weight504.39 g/mol
Exact Mass503.04
IUPAC NameN-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1SCCNC(C)=O
InChIInChI=1S/C21H19BrFN5O2S/c1-3-20(30)27-18-9-14-17(10-19(18)31-7-6-24-12(2)29)25-11-26-21(14)28-16-5-4-13(22)8-15(16)23/h3-5,8-11H,1,6-7H2,2H3,(H,24,29)(H,27,30)(H,25,26,28)
InChIKeyRLCCESPCQUPJAN-UHFFFAOYSA-N
XLogP4.63
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 16679247) is N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1SCCNC(C)=O.
What is the InChIKey of N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is RLCCESPCQUPJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2S/c1-3-20(30)27-18-9-14-17(10-19(18)31-7-6-24-12(2)29)25-11-26-21(14)28-16-5-4-13(22)8-15(16)23/h3-5,8-11H,1,6-7H2,2H3,(H,24,29)(H,27,30)(H,25,26,28).
What are the key properties of N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 504.39 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(2-acetamidoethylsulfanyl)-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 16679247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).