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

C24H29FN4O5S2 — CID 25125833

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNC4CS(O)(O)CC4O)n3)s2)c(F)c1
InChIInChI=1S/C24H29FN4O5S2/c1-24(2,32)13-6-7-15(17(25)8-13)20-9-16(22(26)31)23(35-20)29-21-5-3-4-14(28-21)10-27-18-11-36(33,34)12-19(18)30/h3-9,18-19,27,30,32-34H,10-12H2,1-2H3,(H2,26,31)(H,28,29)
InChIKeyBSTRSIKLKIWMRX-UHFFFAOYSA-N
MW536.65 g/mol
LogP3.60
Rot. Bonds8

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25125833) has the molecular formula C24H29FN4O5S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25125833
Molecular FormulaC24H29FN4O5S2
Molecular Weight536.65 g/mol
Exact Mass536.16
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNC4CS(O)(O)CC4O)n3)s2)c(F)c1
InChIInChI=1S/C24H29FN4O5S2/c1-24(2,32)13-6-7-15(17(25)8-13)20-9-16(22(26)31)23(35-20)29-21-5-3-4-14(28-21)10-27-18-11-36(33,34)12-19(18)30/h3-9,18-19,27,30,32-34H,10-12H2,1-2H3,(H2,26,31)(H,28,29)
InChIKeyBSTRSIKLKIWMRX-UHFFFAOYSA-N
XLogP3.60
TPSA160.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 53.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25125833) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNC4CS(O)(O)CC4O)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is BSTRSIKLKIWMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5S2/c1-24(2,32)13-6-7-15(17(25)8-13)20-9-16(22(26)31)23(35-20)29-21-5-3-4-14(28-21)10-27-18-11-36(33,34)12-19(18)30/h3-9,18-19,27,30,32-34H,10-12H2,1-2H3,(H2,26,31)(H,28,29).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 3.60, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1,1,4-trihydroxythiolan-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25125833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).