2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid

C20H22FN3O4S2 — CID 67395876

IUPAC2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccsc2)c1)C(=O)O
InChIInChI=1S/C20H22FN3O4S2/c1-20(2,3)13-23(19(25)26)10-14-9-17(16-5-4-7-22-18(16)21)24(11-14)30(27,28)15-6-8-29-12-15/h4-9,11-12H,10,13H2,1-3H3,(H,25,26)
InChIKeyFFEFGHONXBKBPU-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.51
Rot. Bonds6

About 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 67395876) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
PubChem CID67395876
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC Name2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccsc2)c1)C(=O)O
InChIInChI=1S/C20H22FN3O4S2/c1-20(2,3)13-23(19(25)26)10-14-9-17(16-5-4-7-22-18(16)21)24(11-14)30(27,28)15-6-8-29-12-15/h4-9,11-12H,10,13H2,1-3H3,(H,25,26)
InChIKeyFFEFGHONXBKBPU-UHFFFAOYSA-N
XLogP4.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid (CID 67395876) is 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccsc2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is FFEFGHONXBKBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-20(2,3)13-23(19(25)26)10-14-9-17(16-5-4-7-22-18(16)21)24(11-14)30(27,28)15-6-8-29-12-15/h4-9,11-12H,10,13H2,1-3H3,(H,25,26).
What are the key properties of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 451.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67395876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).