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

C21H21F2N3O4S2 — CID 59525747

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CS(C)(=O)=O)n3)s2)c(F)c1
InChIInChI=1S/C21H21F2N3O4S2/c1-21(2,28)11-7-14(22)18(15(23)8-11)16-9-13(19(24)27)20(31-16)26-17-6-4-5-12(25-17)10-32(3,29)30/h4-9,28H,10H2,1-3H3,(H2,24,27)(H,25,26)
InChIKeyKWCIRYVCYXWPCO-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.70
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525747) has the molecular formula C21H21F2N3O4S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525747
Molecular FormulaC21H21F2N3O4S2
Molecular Weight481.55 g/mol
Exact Mass481.09
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CS(C)(=O)=O)n3)s2)c(F)c1
InChIInChI=1S/C21H21F2N3O4S2/c1-21(2,28)11-7-14(22)18(15(23)8-11)16-9-13(19(24)27)20(31-16)26-17-6-4-5-12(25-17)10-32(3,29)30/h4-9,28H,10H2,1-3H3,(H2,24,27)(H,25,26)
InChIKeyKWCIRYVCYXWPCO-UHFFFAOYSA-N
XLogP3.70
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.70
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-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525747) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CS(C)(=O)=O)n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is KWCIRYVCYXWPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S2/c1-21(2,28)11-7-14(22)18(15(23)8-11)16-9-13(19(24)27)20(31-16)26-17-6-4-5-12(25-17)10-32(3,29)30/h4-9,28H,10H2,1-3H3,(H2,24,27)(H,25,26).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 3.70, 7 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-(methylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).