2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one

C16H15ClN2OS — CID 62058262

IUPAC2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(C(C)Cl)nc3ccccc3c2=O)s1
InChIInChI=1S/C16H15ClN2OS/c1-10-7-8-12(21-10)9-19-15(11(2)17)18-14-6-4-3-5-13(14)16(19)20/h3-8,11H,9H2,1-2H3
InChIKeyHPZPIUSGYQMXCH-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.11
Rot. Bonds3

About 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one

2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one (PubChem CID 62058262) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
PubChem CID62058262
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2c(C(C)Cl)nc3ccccc3c2=O)s1
InChIInChI=1S/C16H15ClN2OS/c1-10-7-8-12(21-10)9-19-15(11(2)17)18-14-6-4-3-5-13(14)16(19)20/h3-8,11H,9H2,1-2H3
InChIKeyHPZPIUSGYQMXCH-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
The IUPAC name of 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one (CID 62058262) is 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
The canonical SMILES for 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one is Cc1ccc(Cn2c(C(C)Cl)nc3ccccc3c2=O)s1.
What is the InChIKey of 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
The InChIKey is HPZPIUSGYQMXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-7-8-12(21-10)9-19-15(11(2)17)18-14-6-4-3-5-13(14)16(19)20/h3-8,11H,9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one?
2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one has a molecular weight of 318.83 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-[(5-methylthiophen-2-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 62058262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).