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

C22H23F2N3O3S — CID 59526263

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCOCCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C22H23F2N3O3S/c1-22(2,29)12-9-15(23)19(16(24)10-12)17-11-14(20(25)28)21(31-17)27-18-6-4-5-13(26-18)7-8-30-3/h4-6,9-11,29H,7-8H2,1-3H3,(H2,25,28)(H,26,27)
InChIKeyJFTYXEMTZOXJFE-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.35
Rot. Bonds8

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59526263) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59526263
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCOCCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C22H23F2N3O3S/c1-22(2,29)12-9-15(23)19(16(24)10-12)17-11-14(20(25)28)21(31-17)27-18-6-4-5-13(26-18)7-8-30-3/h4-6,9-11,29H,7-8H2,1-3H3,(H2,25,28)(H,26,27)
InChIKeyJFTYXEMTZOXJFE-UHFFFAOYSA-N
XLogP4.35
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.35
H-Bond Donors ≤ 53
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-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59526263) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is COCCc1cccc(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-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is JFTYXEMTZOXJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-22(2,29)12-9-15(23)19(16(24)10-12)17-11-14(20(25)28)21(31-17)27-18-6-4-5-13(26-18)7-8-30-3/h4-6,9-11,29H,7-8H2,1-3H3,(H2,25,28)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 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-[[6-(2-methoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59526263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).