5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide

C22H18F2N4O3S — CID 44555293

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4cc[nH]c(=O)c4n3)s2)c(F)c1
InChIInChI=1S/C22H18F2N4O3S/c1-22(2,31)11-7-13(23)17(14(24)8-11)15-9-12(19(25)29)21(32-15)28-16-4-3-10-5-6-26-20(30)18(10)27-16/h3-9,31H,1-2H3,(H2,25,29)(H,26,30)(H,27,28)
InChIKeyNHGYSVRRDHGUAF-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.00
Rot. Bonds5

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 44555293) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID44555293
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4cc[nH]c(=O)c4n3)s2)c(F)c1
InChIInChI=1S/C22H18F2N4O3S/c1-22(2,31)11-7-13(23)17(14(24)8-11)15-9-12(19(25)29)21(32-15)28-16-4-3-10-5-6-26-20(30)18(10)27-16/h3-9,31H,1-2H3,(H2,25,29)(H,26,30)(H,27,28)
InChIKeyNHGYSVRRDHGUAF-UHFFFAOYSA-N
XLogP4.00
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide (CID 44555293) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc4cc[nH]c(=O)c4n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is NHGYSVRRDHGUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-22(2,31)11-7-13(23)17(14(24)8-11)15-9-12(19(25)29)21(32-15)28-16-4-3-10-5-6-26-20(30)18(10)27-16/h3-9,31H,1-2H3,(H2,25,29)(H,26,30)(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(8-oxo-7H-1,7-naphthyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44555293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).