4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol

C20H20FNOS2 — CID 57279042

IUPAC4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol
SMILESCC(F)CSc1cccc(CNc2csc(-c3ccccc3)c2O)c1
InChIInChI=1S/C20H20FNOS2/c1-14(21)12-24-17-9-5-6-15(10-17)11-22-18-13-25-20(19(18)23)16-7-3-2-4-8-16/h2-10,13-14,22-23H,11-12H2,1H3
InChIKeyJZFZAYPHTKRKBL-UHFFFAOYSA-N
MW373.52 g/mol
LogP6.18
Rot. Bonds7

About 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol

4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol (PubChem CID 57279042) has the molecular formula C20H20FNOS2 and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol.

Molecular Properties

Compound Name4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol
PubChem CID57279042
Molecular FormulaC20H20FNOS2
Molecular Weight373.52 g/mol
Exact Mass373.10
IUPAC Name4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol
SMILESCC(F)CSc1cccc(CNc2csc(-c3ccccc3)c2O)c1
InChIInChI=1S/C20H20FNOS2/c1-14(21)12-24-17-9-5-6-15(10-17)11-22-18-13-25-20(19(18)23)16-7-3-2-4-8-16/h2-10,13-14,22-23H,11-12H2,1H3
InChIKeyJZFZAYPHTKRKBL-UHFFFAOYSA-N
XLogP6.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol?
The IUPAC name of 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol (CID 57279042) is 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol.
What is the SMILES notation for 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol?
The canonical SMILES for 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol is CC(F)CSc1cccc(CNc2csc(-c3ccccc3)c2O)c1.
What is the InChIKey of 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol?
The InChIKey is JZFZAYPHTKRKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNOS2/c1-14(21)12-24-17-9-5-6-15(10-17)11-22-18-13-25-20(19(18)23)16-7-3-2-4-8-16/h2-10,13-14,22-23H,11-12H2,1H3.
What are the key properties of 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol?
4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol has a molecular weight of 373.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-fluoropropylsulfanyl)phenyl]methylamino]-2-phenylthiophen-3-ol is sourced from PubChem (CID 57279042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).