3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide

C15H13F5N4O2S — CID 2491126

IUPAC3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide
SMILESCC(C)Nc1sc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(N)c1C(N)=O
InChIInChI=1S/C15H13F5N4O2S/c1-3(2)23-15-4(13(22)25)10(21)12(27-15)14(26)24-11-8(19)6(17)5(16)7(18)9(11)20/h3,23H,21H2,1-2H3,(H2,22,25)(H,24,26)
InChIKeyFFWSFJWGEJGPNV-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.20
Rot. Bonds5

About 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide

3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide (PubChem CID 2491126) has the molecular formula C15H13F5N4O2S and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide
PubChem CID2491126
Molecular FormulaC15H13F5N4O2S
Molecular Weight408.35 g/mol
Exact Mass408.07
IUPAC Name3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide
SMILESCC(C)Nc1sc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(N)c1C(N)=O
InChIInChI=1S/C15H13F5N4O2S/c1-3(2)23-15-4(13(22)25)10(21)12(27-15)14(26)24-11-8(19)6(17)5(16)7(18)9(11)20/h3,23H,21H2,1-2H3,(H2,22,25)(H,24,26)
InChIKeyFFWSFJWGEJGPNV-UHFFFAOYSA-N
XLogP3.20
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide?
The IUPAC name of 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide (CID 2491126) is 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide.
What is the SMILES notation for 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide?
The canonical SMILES for 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide is CC(C)Nc1sc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(N)c1C(N)=O.
What is the InChIKey of 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide?
The InChIKey is FFWSFJWGEJGPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N4O2S/c1-3(2)23-15-4(13(22)25)10(21)12(27-15)14(26)24-11-8(19)6(17)5(16)7(18)9(11)20/h3,23H,21H2,1-2H3,(H2,22,25)(H,24,26).
What are the key properties of 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide?
3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide has a molecular weight of 408.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-N-(2,3,4,5,6-pentafluorophenyl)-5-(propan-2-ylamino)thiophene-2,4-dicarboxamide is sourced from PubChem (CID 2491126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).