5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide

C20H20FN3O4S2 — CID 25123162

IUPAC5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1
InChIInChI=1S/C20H20FN3O4S2/c1-11(10-25)12-3-5-14(16(21)7-12)17-8-15(19(22)26)20(29-17)24-18-6-4-13(9-23-18)30(2,27)28/h3-9,11,25H,10H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyHDVYUNFOUWQGAR-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.29
Rot. Bonds7

About 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide

5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide (PubChem CID 25123162) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
PubChem CID25123162
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1
InChIInChI=1S/C20H20FN3O4S2/c1-11(10-25)12-3-5-14(16(21)7-12)17-8-15(19(22)26)20(29-17)24-18-6-4-13(9-23-18)30(2,27)28/h3-9,11,25H,10H2,1-2H3,(H2,22,26)(H,23,24)
InChIKeyHDVYUNFOUWQGAR-UHFFFAOYSA-N
XLogP3.29
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide (CID 25123162) is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide is CC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(S(C)(=O)=O)cn3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
The InChIKey is HDVYUNFOUWQGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-11(10-25)12-3-5-14(16(21)7-12)17-8-15(19(22)26)20(29-17)24-18-6-4-13(9-23-18)30(2,27)28/h3-9,11,25H,10H2,1-2H3,(H2,22,26)(H,23,24).
What are the key properties of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[(5-methylsulfonyl-2-pyridinyl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 25123162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).