2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine

C16H14ClN3S2 — CID 87587606

IUPAC2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine
SMILESNC(Cc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)SS
InChIInChI=1S/C16H14ClN3S2/c17-11-6-7-13-12(8-11)16(10-4-2-1-3-5-10)20-15(19-13)9-14(18)22-21/h1-8,14,21H,9,18H2
InChIKeyINVMULVOIRBTPR-UHFFFAOYSA-N
MW347.90 g/mol
LogP4.36
Rot. Bonds4

About 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine

2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine (PubChem CID 87587606) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine.

Molecular Properties

Compound Name2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine
PubChem CID87587606
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Name2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine
SMILESNC(Cc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)SS
InChIInChI=1S/C16H14ClN3S2/c17-11-6-7-13-12(8-11)16(10-4-2-1-3-5-10)20-15(19-13)9-14(18)22-21/h1-8,14,21H,9,18H2
InChIKeyINVMULVOIRBTPR-UHFFFAOYSA-N
XLogP4.36
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.90
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine?
The IUPAC name of 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine (CID 87587606) is 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine.
What is the SMILES notation for 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine?
The canonical SMILES for 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine is NC(Cc1nc(-c2ccccc2)c2cc(Cl)ccc2n1)SS.
What is the InChIKey of 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine?
The InChIKey is INVMULVOIRBTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c17-11-6-7-13-12(8-11)16(10-4-2-1-3-5-10)20-15(19-13)9-14(18)22-21/h1-8,14,21H,9,18H2.
What are the key properties of 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine?
2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine has a molecular weight of 347.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4-phenylquinazolin-2-yl)-1-(disulfanyl)ethanamine is sourced from PubChem (CID 87587606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).