6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline

C17H11ClN2S — CID 2931981

IUPAC6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline
SMILESC#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C17H11ClN2S/c1-2-10-21-17-19-15-9-8-13(18)11-14(15)16(20-17)12-6-4-3-5-7-12/h1,3-9,11H,10H2
InChIKeyGZIPPFXDNFIFOJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.68
Rot. Bonds3

About 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline

6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline (PubChem CID 2931981) has the molecular formula C17H11ClN2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline.

Molecular Properties

Compound Name6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline
PubChem CID2931981
Molecular FormulaC17H11ClN2S
Molecular Weight310.81 g/mol
Exact Mass310.03
IUPAC Name6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline
SMILESC#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C17H11ClN2S/c1-2-10-21-17-19-15-9-8-13(18)11-14(15)16(20-17)12-6-4-3-5-7-12/h1,3-9,11H,10H2
InChIKeyGZIPPFXDNFIFOJ-UHFFFAOYSA-N
XLogP4.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.68
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 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline?
The IUPAC name of 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline (CID 2931981) is 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline.
What is the SMILES notation for 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline?
The canonical SMILES for 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline is C#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline?
The InChIKey is GZIPPFXDNFIFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2S/c1-2-10-21-17-19-15-9-8-13(18)11-14(15)16(20-17)12-6-4-3-5-7-12/h1,3-9,11H,10H2.
What are the key properties of 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline?
6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline has a molecular weight of 310.81 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline is sourced from PubChem (CID 2931981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).