1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

C19H17ClN4OS — CID 118018856

IUPAC1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4cccs4)cc23)CC1
InChIInChI=1S/C19H17ClN4OS/c1-2-18(25)23-5-7-24(8-6-23)19-14-10-13(17-4-3-9-26-17)15(20)11-16(14)21-12-22-19/h2-4,9-12H,1,5-8H2
InChIKeyVDZZZNHNNCUOMP-UHFFFAOYSA-N
MW384.89 g/mol
LogP3.85
Rot. Bonds3

About 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one

1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 118018856) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID118018856
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4cccs4)cc23)CC1
InChIInChI=1S/C19H17ClN4OS/c1-2-18(25)23-5-7-24(8-6-23)19-14-10-13(17-4-3-9-26-17)15(20)11-16(14)21-12-22-19/h2-4,9-12H,1,5-8H2
InChIKeyVDZZZNHNNCUOMP-UHFFFAOYSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.85
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-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 118018856) is 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4cccs4)cc23)CC1.
What is the InChIKey of 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VDZZZNHNNCUOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-2-18(25)23-5-7-24(8-6-23)19-14-10-13(17-4-3-9-26-17)15(20)11-16(14)21-12-22-19/h2-4,9-12H,1,5-8H2.
What are the key properties of 1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one?
1-[4-(7-chloro-6-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 384.89 g/mol, XLogP of 3.85, 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-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118018856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).