2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline

C18H13ClN2S — CID 2766821

IUPAC2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline
SMILESC#CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C18H13ClN2S/c1-2-11-22-18-15-5-3-4-6-16(15)20-17(21-18)12-13-7-9-14(19)10-8-13/h1,3-10H,11-12H2
InChIKeyILAXHDXLMGKCCK-UHFFFAOYSA-N
MW324.84 g/mol
LogP4.60
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline

2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline (PubChem CID 2766821) has the molecular formula C18H13ClN2S and a molecular weight of 324.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline
PubChem CID2766821
Molecular FormulaC18H13ClN2S
Molecular Weight324.84 g/mol
Exact Mass324.05
IUPAC Name2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline
SMILESC#CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C18H13ClN2S/c1-2-11-22-18-15-5-3-4-6-16(15)20-17(21-18)12-13-7-9-14(19)10-8-13/h1,3-10H,11-12H2
InChIKeyILAXHDXLMGKCCK-UHFFFAOYSA-N
XLogP4.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline (CID 2766821) is 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline is C#CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline?
The InChIKey is ILAXHDXLMGKCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2S/c1-2-11-22-18-15-5-3-4-6-16(15)20-17(21-18)12-13-7-9-14(19)10-8-13/h1,3-10H,11-12H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline?
2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline has a molecular weight of 324.84 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-prop-2-ynylsulfanylquinazoline is sourced from PubChem (CID 2766821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).