2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid

C21H22FN3O4S2 — CID 68728806

IUPAC2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccccn2)s1)C(=O)O
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)13-25(20(26)27)12-14-11-16(15-7-6-10-24-18(15)22)19(30-14)31(28,29)17-8-4-5-9-23-17/h4-11H,12-13H2,1-3H3,(H,26,27)
InChIKeyBMNHOLIEZKRJOC-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.70
Rot. Bonds6

About 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid (PubChem CID 68728806) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid
PubChem CID68728806
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccccn2)s1)C(=O)O
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)13-25(20(26)27)12-14-11-16(15-7-6-10-24-18(15)22)19(30-14)31(28,29)17-8-4-5-9-23-17/h4-11H,12-13H2,1-3H3,(H,26,27)
InChIKeyBMNHOLIEZKRJOC-UHFFFAOYSA-N
XLogP4.70
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.70
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-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid (CID 68728806) is 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccccn2)s1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
The InChIKey is BMNHOLIEZKRJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-21(2,3)13-25(20(26)27)12-14-11-16(15-7-6-10-24-18(15)22)19(30-14)31(28,29)17-8-4-5-9-23-17/h4-11H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid has a molecular weight of 463.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-2-ylsulfonylthiophen-2-yl]methyl]carbamic acid is sourced from PubChem (CID 68728806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).