1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C39H35Cl3N8O2S2 — CID 158727319

IUPAC1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(C)s4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)s4)cc23)CC1
InChIInChI=1S/C20H19ClN4OS.C19H16Cl2N4OS/c1-3-19(26)24-6-8-25(9-7-24)20-15-10-14(18-5-4-13(2)27-18)16(21)11-17(15)22-12-23-20;1-2-18(26)24-5-7-25(8-6-24)19-13-9-12(16-3-4-17(21)27-16)14(20)10-15(13)22-11-23-19/h3-5,10-12H,1,6-9H2,2H3;2-4,9-11H,1,5-8H2
InChIKeyIKRAOCLSCNWMLG-UHFFFAOYSA-N
MW818.26 g/mol
LogP8.65
Rot. Bonds6

About 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 158727319) has the molecular formula C39H35Cl3N8O2S2 and a molecular weight of 818.26 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID158727319
Molecular FormulaC39H35Cl3N8O2S2
Molecular Weight818.26 g/mol
Exact Mass816.14
IUPAC Name1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(C)s4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)s4)cc23)CC1
InChIInChI=1S/C20H19ClN4OS.C19H16Cl2N4OS/c1-3-19(26)24-6-8-25(9-7-24)20-15-10-14(18-5-4-13(2)27-18)16(21)11-17(15)22-12-23-20;1-2-18(26)24-5-7-25(8-6-24)19-13-9-12(16-3-4-17(21)27-16)14(20)10-15(13)22-11-23-19/h3-5,10-12H,1,6-9H2,2H3;2-4,9-11H,1,5-8H2
InChIKeyIKRAOCLSCNWMLG-UHFFFAOYSA-N
XLogP8.65
TPSA98.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.26
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

US20250145589, Example 35
CID 168162377
(E)-N-[[5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]thiophen-2-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 71571614
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]piperazin-2-one
CID 53690888
(3S)-1,1-bis[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-2-yl)propyl]-3-methylpiperazin-1-ium-2-one
CID 57194685
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[[3-(5-chlorothiophen-2-yl)phenyl]methyl]piperazin-2-one
CID 67014644
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)thiophen-2-yl]methyl]piperazine-2,3-dione
CID 67015100
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one
CID 69025687
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)-4-methylthiophen-2-yl]methyl]piperazin-2-one
CID 69027273
1-[(4-Aminoquinazolin-7-yl)methyl]-4-[[5-(5-chloro-3-methylthiophen-2-yl)thiophen-2-yl]methyl]piperazin-2-one
CID 69027953
1-[4-[7-Chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018779
1-[4-(7-Chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018856
1-[4-[7-Chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018903

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 158727319) is 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(C)s4)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)s4)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IKRAOCLSCNWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS.C19H16Cl2N4OS/c1-3-19(26)24-6-8-25(9-7-24)20-15-10-14(18-5-4-13(2)27-18)16(21)11-17(15)22-12-23-20;1-2-18(26)24-5-7-25(8-6-24)19-13-9-12(16-3-4-17(21)27-16)14(20)10-15(13)22-11-23-19/h3-5,10-12H,1,6-9H2,2H3;2-4,9-11H,1,5-8H2.
What are the key properties of 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 818.26 g/mol, XLogP of 8.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158727319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).