(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide

C25H23ClFN5OS — CID 71571614

IUPAC(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)s1
InChIInChI=1S/C25H23ClFN5OS/c1-32(2)11-3-4-24(33)28-14-18-7-10-23(34-18)16-5-9-22-19(12-16)25(30-15-29-22)31-17-6-8-21(27)20(26)13-17/h3-10,12-13,15H,11,14H2,1-2H3,(H,28,33)(H,29,30,31)/b4-3+
InChIKeyDOUMSJUTGZJHPB-ONEGZZNKSA-N
MW496.01 g/mol
LogP5.63
Rot. Bonds8

About (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide

(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71571614) has the molecular formula C25H23ClFN5OS and a molecular weight of 496.01 g/mol. Its IUPAC name is (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide
PubChem CID71571614
Molecular FormulaC25H23ClFN5OS
Molecular Weight496.01 g/mol
Exact Mass495.13
IUPAC Name(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)s1
InChIInChI=1S/C25H23ClFN5OS/c1-32(2)11-3-4-24(33)28-14-18-7-10-23(34-18)16-5-9-22-19(12-16)25(30-15-29-22)31-17-6-8-21(27)20(26)13-17/h3-10,12-13,15H,11,14H2,1-2H3,(H,28,33)(H,29,30,31)/b4-3+
InChIKeyDOUMSJUTGZJHPB-ONEGZZNKSA-N
XLogP5.63
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propylamino]but-2-enamide
CID 90655161
N-(3-chloro-4-fluorophenyl)-8-methyl-6-(1,3-thiazol-5-yl)quinazolin-4-amine
CID 118736876
6-(3-chlorophenyl)-N-(thiophen-2-ylmethyl)-4-quinazolinamine
CID 44142048
6-(3-chlorophenyl)-N-[(4-methyl-2-thiophenyl)methyl]-4-quinazolinamine
CID 44142064
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 90655166
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-(diethylamino)but-2-enamide
CID 90655167
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-4-[3-(dimethylamino)propyl-methylamino]but-2-enamide
CID 90655170
N-(3-chloro-4-fluorophenyl)-6-(1,3-thiazol-5-yl)quinazolin-4-amine
CID 118736890
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[3,2-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
CID 155512812
(E)-N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
CID 155512910
(E)-N-[4-(3-chloro-2-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-phenylprop-2-enamide
CID 155540065
1-(3-Chlorophenyl)-3-[5-[2-[(7-fluoroquinazolin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
CID 164622311

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide (CID 71571614) is (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)s1.
What is the InChIKey of (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is DOUMSJUTGZJHPB-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H23ClFN5OS/c1-32(2)11-3-4-24(33)28-14-18-7-10-23(34-18)16-5-9-22-19(12-16)25(30-15-29-22)31-17-6-8-21(27)20(26)13-17/h3-10,12-13,15H,11,14H2,1-2H3,(H,28,33)(H,29,30,31)/b4-3+.
What are the key properties of (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 496.01 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71571614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).