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

C20H19F2N3O4S2 — CID 25128122

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1
InChIInChI=1S/C20H19F2N3O4S2/c1-20(2,27)10-6-13(21)17(14(22)7-10)15-8-12(18(23)26)19(30-15)25-16-5-4-11(9-24-16)31(3,28)29/h4-9,27H,1-3H3,(H2,23,26)(H,24,25)
InChIKeyRLICLTWHUCNTMF-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.56
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide (PubChem CID 25128122) has the molecular formula C20H19F2N3O4S2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
PubChem CID25128122
Molecular FormulaC20H19F2N3O4S2
Molecular Weight467.52 g/mol
Exact Mass467.08
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1
InChIInChI=1S/C20H19F2N3O4S2/c1-20(2,27)10-6-13(21)17(14(22)7-10)15-8-12(18(23)26)19(30-15)25-16-5-4-11(9-24-16)31(3,28)29/h4-9,27H,1-3H3,(H2,23,26)(H,24,25)
InChIKeyRLICLTWHUCNTMF-UHFFFAOYSA-N
XLogP3.56
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.56
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-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide (CID 25128122) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
The InChIKey is RLICLTWHUCNTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4S2/c1-20(2,27)10-6-13(21)17(14(22)7-10)15-8-12(18(23)26)19(30-15)25-16-5-4-11(9-24-16)31(3,28)29/h4-9,27H,1-3H3,(H2,23,26)(H,24,25).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 3.56, 6 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-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 25128122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).