5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C23H25F2N3O4S2 — CID 59525571

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCCS(=O)(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C23H25F2N3O4S2/c1-4-8-34(31,32)12-14-6-5-7-19(27-14)28-22-15(21(26)29)11-18(33-22)20-16(24)9-13(10-17(20)25)23(2,3)30/h5-7,9-11,30H,4,8,12H2,1-3H3,(H2,26,29)(H,27,28)
InChIKeyBBWVAAFZVFVSFI-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.48
Rot. Bonds9

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525571) has the molecular formula C23H25F2N3O4S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525571
Molecular FormulaC23H25F2N3O4S2
Molecular Weight509.60 g/mol
Exact Mass509.13
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCCS(=O)(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C23H25F2N3O4S2/c1-4-8-34(31,32)12-14-6-5-7-19(27-14)28-22-15(21(26)29)11-18(33-22)20-16(24)9-13(10-17(20)25)23(2,3)30/h5-7,9-11,30H,4,8,12H2,1-3H3,(H2,26,29)(H,27,28)
InChIKeyBBWVAAFZVFVSFI-UHFFFAOYSA-N
XLogP4.48
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525571) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CCCS(=O)(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is BBWVAAFZVFVSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S2/c1-4-8-34(31,32)12-14-6-5-7-19(27-14)28-22-15(21(26)29)11-18(33-22)20-16(24)9-13(10-17(20)25)23(2,3)30/h5-7,9-11,30H,4,8,12H2,1-3H3,(H2,26,29)(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(propylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).