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

C22H23F2N3O4S2 — CID 59525615

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCS(=O)(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C22H23F2N3O4S2/c1-4-33(30,31)11-13-6-5-7-18(26-13)27-21-14(20(25)28)10-17(32-21)19-15(23)8-12(9-16(19)24)22(2,3)29/h5-10,29H,4,11H2,1-3H3,(H2,25,28)(H,26,27)
InChIKeyJNTYDIQSEOJDDD-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.09
Rot. Bonds8

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525615) has the molecular formula C22H23F2N3O4S2 and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525615
Molecular FormulaC22H23F2N3O4S2
Molecular Weight495.57 g/mol
Exact Mass495.11
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCS(=O)(=O)Cc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C22H23F2N3O4S2/c1-4-33(30,31)11-13-6-5-7-18(26-13)27-21-14(20(25)28)10-17(32-21)19-15(23)8-12(9-16(19)24)22(2,3)29/h5-10,29H,4,11H2,1-3H3,(H2,25,28)(H,26,27)
InChIKeyJNTYDIQSEOJDDD-UHFFFAOYSA-N
XLogP4.09
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.09
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-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525615) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CCS(=O)(=O)Cc1cccc(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-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is JNTYDIQSEOJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4S2/c1-4-33(30,31)11-13-6-5-7-18(26-13)27-21-14(20(25)28)10-17(32-21)19-15(23)8-12(9-16(19)24)22(2,3)29/h5-10,29H,4,11H2,1-3H3,(H2,25,28)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 495.57 g/mol, XLogP of 4.09, 8 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-(ethylsulfonylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).