N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide

C20H16F3N3O2S2 — CID 143919979

IUPACN'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide
SMILESN/C(=N\O)c1ccc(S(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1
InChIInChI=1S/C20H16F3N3O2S2/c21-20(22,23)15-4-1-12(2-5-15)13-3-6-16-14(11-13)9-10-26(16)30(28)18-8-7-17(29-18)19(24)25-27/h1-8,11,27H,9-10H2,(H2,24,25)
InChIKeyQCULZKCABNSQBH-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.61
Rot. Bonds4

About N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide

N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide (PubChem CID 143919979) has the molecular formula C20H16F3N3O2S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide
PubChem CID143919979
Molecular FormulaC20H16F3N3O2S2
Molecular Weight451.50 g/mol
Exact Mass451.06
IUPAC NameN'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide
SMILESN/C(=N\O)c1ccc(S(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1
InChIInChI=1S/C20H16F3N3O2S2/c21-20(22,23)15-4-1-12(2-5-15)13-3-6-16-14(11-13)9-10-26(16)30(28)18-8-7-17(29-18)19(24)25-27/h1-8,11,27H,9-10H2,(H2,24,25)
InChIKeyQCULZKCABNSQBH-UHFFFAOYSA-N
XLogP4.61
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide?
The IUPAC name of N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide (CID 143919979) is N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide is N/C(=N\O)c1ccc(S(=O)N2CCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)s1.
What is the InChIKey of N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide?
The InChIKey is QCULZKCABNSQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S2/c21-20(22,23)15-4-1-12(2-5-15)13-3-6-16-14(11-13)9-10-26(16)30(28)18-8-7-17(29-18)19(24)25-27/h1-8,11,27H,9-10H2,(H2,24,25).
What are the key properties of N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide?
N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide has a molecular weight of 451.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfinyl]thiophene-2-carboximidamide is sourced from PubChem (CID 143919979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).