5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

C20H20FN3O3S — CID 25123485

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CO)n3)s2)c(F)c1
InChIInChI=1S/C20H20FN3O3S/c1-20(2,27)11-6-7-13(15(21)8-11)16-9-14(18(22)26)19(28-16)24-17-5-3-4-12(10-25)23-17/h3-9,25,27H,10H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyZOTCLRBYCLAVST-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.51
Rot. Bonds6

About 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25123485) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25123485
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CO)n3)s2)c(F)c1
InChIInChI=1S/C20H20FN3O3S/c1-20(2,27)11-6-7-13(15(21)8-11)16-9-14(18(22)26)19(28-16)24-17-5-3-4-12(10-25)23-17/h3-9,25,27H,10H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyZOTCLRBYCLAVST-UHFFFAOYSA-N
XLogP3.51
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25123485) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CO)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is ZOTCLRBYCLAVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-20(2,27)11-6-7-13(15(21)8-11)16-9-14(18(22)26)19(28-16)24-17-5-3-4-12(10-25)23-17/h3-9,25,27H,10H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(hydroxymethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25123485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).