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

C23H25F2N3O3S — CID 59525969

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCOCCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C23H25F2N3O3S/c1-4-31-9-8-14-6-5-7-19(27-14)28-22-15(21(26)29)12-18(32-22)20-16(24)10-13(11-17(20)25)23(2,3)30/h5-7,10-12,30H,4,8-9H2,1-3H3,(H2,26,29)(H,27,28)
InChIKeyMHTJRWSIPSHLFP-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.74
Rot. Bonds9

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525969) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525969
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCCOCCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
InChIInChI=1S/C23H25F2N3O3S/c1-4-31-9-8-14-6-5-7-19(27-14)28-22-15(21(26)29)12-18(32-22)20-16(24)10-13(11-17(20)25)23(2,3)30/h5-7,10-12,30H,4,8-9H2,1-3H3,(H2,26,29)(H,27,28)
InChIKeyMHTJRWSIPSHLFP-UHFFFAOYSA-N
XLogP4.74
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525969) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-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-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CCOCCc1cccc(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-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is MHTJRWSIPSHLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-4-31-9-8-14-6-5-7-19(27-14)28-22-15(21(26)29)12-18(32-22)20-16(24)10-13(11-17(20)25)23(2,3)30/h5-7,10-12,30H,4,8-9H2,1-3H3,(H2,26,29)(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(2-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.74, 9 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-ethoxyethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).