7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine

C17H17N3OS — CID 168886839

IUPAC7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine
SMILESCNSc1ccc(Nc2ccnc3cc(OC)ccc23)cc1
InChIInChI=1S/C17H17N3OS/c1-18-22-14-6-3-12(4-7-14)20-16-9-10-19-17-11-13(21-2)5-8-15(16)17/h3-11,18H,1-2H3,(H,19,20)
InChIKeyVNWOWQIJFAIUSF-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.21
Rot. Bonds5

About 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine

7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine (PubChem CID 168886839) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine
PubChem CID168886839
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine
SMILESCNSc1ccc(Nc2ccnc3cc(OC)ccc23)cc1
InChIInChI=1S/C17H17N3OS/c1-18-22-14-6-3-12(4-7-14)20-16-9-10-19-17-11-13(21-2)5-8-15(16)17/h3-11,18H,1-2H3,(H,19,20)
InChIKeyVNWOWQIJFAIUSF-UHFFFAOYSA-N
XLogP4.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine?
The IUPAC name of 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine (CID 168886839) is 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine?
The canonical SMILES for 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine is CNSc1ccc(Nc2ccnc3cc(OC)ccc23)cc1.
What is the InChIKey of 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine?
The InChIKey is VNWOWQIJFAIUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-18-22-14-6-3-12(4-7-14)20-16-9-10-19-17-11-13(21-2)5-8-15(16)17/h3-11,18H,1-2H3,(H,19,20).
What are the key properties of 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine?
7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine has a molecular weight of 311.41 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 168886839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).