5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one

C23H15F2N3OS2 — CID 138566303

IUPAC5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc2N1
InChIInChI=1S/C23H15F2N3OS2/c24-16-2-4-22(18(25)10-16)31-28-17-8-15(11-26-12-17)21-6-5-20(30-21)13-1-3-19-14(7-13)9-23(29)27-19/h1-8,10-12,28H,9H2,(H,27,29)
InChIKeyGSVLKWYQEQJBGH-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.37
Rot. Bonds5

About 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one

5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one (PubChem CID 138566303) has the molecular formula C23H15F2N3OS2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one
PubChem CID138566303
Molecular FormulaC23H15F2N3OS2
Molecular Weight451.52 g/mol
Exact Mass451.06
IUPAC Name5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc2N1
InChIInChI=1S/C23H15F2N3OS2/c24-16-2-4-22(18(25)10-16)31-28-17-8-15(11-26-12-17)21-6-5-20(30-21)13-1-3-19-14(7-13)9-23(29)27-19/h1-8,10-12,28H,9H2,(H,27,29)
InChIKeyGSVLKWYQEQJBGH-UHFFFAOYSA-N
XLogP6.37
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.37
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 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one (CID 138566303) is 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one is O=C1Cc2cc(-c3ccc(-c4cncc(NSc5ccc(F)cc5F)c4)s3)ccc2N1.
What is the InChIKey of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one?
The InChIKey is GSVLKWYQEQJBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3OS2/c24-16-2-4-22(18(25)10-16)31-28-17-8-15(11-26-12-17)21-6-5-20(30-21)13-1-3-19-14(7-13)9-23(29)27-19/h1-8,10-12,28H,9H2,(H,27,29).
What are the key properties of 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one?
5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one has a molecular weight of 451.52 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[(2,4-difluorophenyl)sulfanylamino]-3-pyridinyl]thiophen-2-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 138566303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).