3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide

C24H16FN3OS2 — CID 1261605

IUPAC3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide
SMILESNc1c(C(=S)Nc2ccccc2)sc2nc(-c3ccco3)cc(-c3ccc(F)cc3)c12
InChIInChI=1S/C24H16FN3OS2/c25-15-10-8-14(9-11-15)17-13-18(19-7-4-12-29-19)28-24-20(17)21(26)22(31-24)23(30)27-16-5-2-1-3-6-16/h1-13H,26H2,(H,27,30)
InChIKeyLYFCJDDTTRZMBO-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.73
Rot. Bonds4

About 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide

3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide (PubChem CID 1261605) has the molecular formula C24H16FN3OS2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide
PubChem CID1261605
Molecular FormulaC24H16FN3OS2
Molecular Weight445.54 g/mol
Exact Mass445.07
IUPAC Name3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide
SMILESNc1c(C(=S)Nc2ccccc2)sc2nc(-c3ccco3)cc(-c3ccc(F)cc3)c12
InChIInChI=1S/C24H16FN3OS2/c25-15-10-8-14(9-11-15)17-13-18(19-7-4-12-29-19)28-24-20(17)21(26)22(31-24)23(30)27-16-5-2-1-3-6-16/h1-13H,26H2,(H,27,30)
InChIKeyLYFCJDDTTRZMBO-UHFFFAOYSA-N
XLogP6.73
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide?
The IUPAC name of 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide (CID 1261605) is 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide.
What is the SMILES notation for 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide?
The canonical SMILES for 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide is Nc1c(C(=S)Nc2ccccc2)sc2nc(-c3ccco3)cc(-c3ccc(F)cc3)c12.
What is the InChIKey of 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide?
The InChIKey is LYFCJDDTTRZMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3OS2/c25-15-10-8-14(9-11-15)17-13-18(19-7-4-12-29-19)28-24-20(17)21(26)22(31-24)23(30)27-16-5-2-1-3-6-16/h1-13H,26H2,(H,27,30).
What are the key properties of 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide?
3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide has a molecular weight of 445.54 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-fluorophenyl)-6-(furan-2-yl)-N-phenylthieno[2,3-b]pyridine-2-carbothioamide is sourced from PubChem (CID 1261605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).