3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline

C17H14ClFN4OS — CID 138718350

IUPAC3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline
SMILES[H]/N=C/C(C#Cc1cccc(NSc2cc(Cl)cnc2OC)c1F)=C\N
InChIInChI=1S/C17H14ClFN4OS/c1-24-17-15(7-13(18)10-22-17)25-23-14-4-2-3-12(16(14)19)6-5-11(8-20)9-21/h2-4,7-10,20,23H,21H2,1H3/b11-9-,20-8+
InChIKeyGFQNLFYMVJCDTL-UBDSUYHBSA-N
MW376.84 g/mol
LogP3.85
Rot. Bonds5

About 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline

3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline (PubChem CID 138718350) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline
PubChem CID138718350
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC Name3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline
SMILES[H]/N=C/C(C#Cc1cccc(NSc2cc(Cl)cnc2OC)c1F)=C\N
InChIInChI=1S/C17H14ClFN4OS/c1-24-17-15(7-13(18)10-22-17)25-23-14-4-2-3-12(16(14)19)6-5-11(8-20)9-21/h2-4,7-10,20,23H,21H2,1H3/b11-9-,20-8+
InChIKeyGFQNLFYMVJCDTL-UBDSUYHBSA-N
XLogP3.85
TPSA84.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline?
The IUPAC name of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline (CID 138718350) is 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline?
The canonical SMILES for 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline is [H]/N=C/C(C#Cc1cccc(NSc2cc(Cl)cnc2OC)c1F)=C\N.
What is the InChIKey of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline?
The InChIKey is GFQNLFYMVJCDTL-UBDSUYHBSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c1-24-17-15(7-13(18)10-22-17)25-23-14-4-2-3-12(16(14)19)6-5-11(8-20)9-21/h2-4,7-10,20,23H,21H2,1H3/b11-9-,20-8+.
What are the key properties of 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline?
3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline has a molecular weight of 376.84 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-amino-3-methanimidoylbut-3-en-1-ynyl]-N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-2-fluoroaniline is sourced from PubChem (CID 138718350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).