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

C19H16Cl2N4OS — CID 118018779

IUPAC1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)s4)cc23)CC1
InChIInChI=1S/C19H16Cl2N4OS/c1-2-18(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/h2-4,9-11H,1,5-8H2
InChIKeyXHISTKVTOSZWDB-UHFFFAOYSA-N
MW419.34 g/mol
LogP4.50
Rot. Bonds3

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-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118018779) has the molecular formula C19H16Cl2N4OS and a molecular weight of 419.34 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.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118018779
Molecular FormulaC19H16Cl2N4OS
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)s4)cc23)CC1
InChIInChI=1S/C19H16Cl2N4OS/c1-2-18(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/h2-4,9-11H,1,5-8H2
InChIKeyXHISTKVTOSZWDB-UHFFFAOYSA-N
XLogP4.50
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
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 1-[4-[7-chloro-6-(5-chlorothiophen-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 (CID 118018779) is 1-[4-[7-chloro-6-(5-chlorothiophen-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?
The canonical SMILES for 1-[4-[7-chloro-6-(5-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is 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?
The InChIKey is XHISTKVTOSZWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4OS/c1-2-18(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/h2-4,9-11H,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-chlorothiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 419.34 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 118018779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).