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

C20H19ClN4OS — CID 118018903

IUPAC1-[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
InChIInChI=1S/C20H19ClN4OS/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/h3-5,10-12H,1,6-9H2,2H3
InChIKeyVGKVKZBXKSXDKG-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.15
Rot. Bonds3

About 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-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118018903) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 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-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118018903
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name1-[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
InChIInChI=1S/C20H19ClN4OS/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/h3-5,10-12H,1,6-9H2,2H3
InChIKeyVGKVKZBXKSXDKG-UHFFFAOYSA-N
XLogP4.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.15
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-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118018903) is 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-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 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.
What is the InChIKey of 1-[4-[7-chloro-6-(5-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VGKVKZBXKSXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/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/h3-5,10-12H,1,6-9H2,2H3.
What are the key properties of 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-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 398.92 g/mol, XLogP of 4.15, 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-methylthiophen-2-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118018903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).