5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C24H28F2N4O4S2 — CID 68670717

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCS(O)(O)CC4)cn3)s2)c(F)c1
InChIInChI=1S/C24H28F2N4O4S2/c1-24(2,32)15-9-17(25)21(18(26)10-15)19-11-16(22(27)31)23(35-19)29-20-4-3-14(12-28-20)13-30-5-7-36(33,34)8-6-30/h3-4,9-12,32-34H,5-8,13H2,1-2H3,(H2,27,31)(H,28,29)
InChIKeyAZFNJEXAOQVSTM-UHFFFAOYSA-N
MW538.64 g/mol
LogP4.72
Rot. Bonds7

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68670717) has the molecular formula C24H28F2N4O4S2 and a molecular weight of 538.64 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID68670717
Molecular FormulaC24H28F2N4O4S2
Molecular Weight538.64 g/mol
Exact Mass538.15
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCS(O)(O)CC4)cn3)s2)c(F)c1
InChIInChI=1S/C24H28F2N4O4S2/c1-24(2,32)15-9-17(25)21(18(26)10-15)19-11-16(22(27)31)23(35-19)29-20-4-3-14(12-28-20)13-30-5-7-36(33,34)8-6-30/h3-4,9-12,32-34H,5-8,13H2,1-2H3,(H2,27,31)(H,28,29)
InChIKeyAZFNJEXAOQVSTM-UHFFFAOYSA-N
XLogP4.72
TPSA131.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68670717) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCS(O)(O)CC4)cn3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is AZFNJEXAOQVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4S2/c1-24(2,32)15-9-17(25)21(18(26)10-15)19-11-16(22(27)31)23(35-19)29-20-4-3-14(12-28-20)13-30-5-7-36(33,34)8-6-30/h3-4,9-12,32-34H,5-8,13H2,1-2H3,(H2,27,31)(H,28,29).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68670717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).