4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide

C18H12ClFN6S — CID 136628356

IUPAC4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide
SMILES[H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1cc(F)cc(Cl)c1)c1ccsc12
InChIInChI=1S/C18H12ClFN6S/c19-10-6-11(20)8-12(7-10)23-18-14-3-4-27-16(14)13-2-1-9(5-15(13)24-18)17(21)25-26-22/h1-8H,(H,23,24)(H3,21,22,25)
InChIKeyMTAHPIFQHBFRPO-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.64
Rot. Bonds4

About 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide

4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide (PubChem CID 136628356) has the molecular formula C18H12ClFN6S and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide.

Molecular Properties

Compound Name4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide
PubChem CID136628356
Molecular FormulaC18H12ClFN6S
Molecular Weight398.85 g/mol
Exact Mass398.05
IUPAC Name4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide
SMILES[H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1cc(F)cc(Cl)c1)c1ccsc12
InChIInChI=1S/C18H12ClFN6S/c19-10-6-11(20)8-12(7-10)23-18-14-3-4-27-16(14)13-2-1-9(5-15(13)24-18)17(21)25-26-22/h1-8H,(H,23,24)(H3,21,22,25)
InChIKeyMTAHPIFQHBFRPO-UHFFFAOYSA-N
XLogP5.64
TPSA99.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide?
The IUPAC name of 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide (CID 136628356) is 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide.
What is the SMILES notation for 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide?
The canonical SMILES for 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide is [H]/N=N/N=C(N)c1ccc2c(c1)nc(Nc1cc(F)cc(Cl)c1)c1ccsc12.
What is the InChIKey of 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide?
The InChIKey is MTAHPIFQHBFRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN6S/c19-10-6-11(20)8-12(7-10)23-18-14-3-4-27-16(14)13-2-1-9(5-15(13)24-18)17(21)25-26-22/h1-8H,(H,23,24)(H3,21,22,25).
What are the key properties of 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide?
4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide has a molecular weight of 398.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluoroanilino)-N'-diazenylthieno[3,2-c]quinoline-7-carboximidamide is sourced from PubChem (CID 136628356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).