3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine

C16H14FN3O4S2 — CID 167832362

IUPAC3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine
SMILESCN(C)c1cccc2sc(C(=O)Nc3cncc(OS(=O)(=O)F)c3)cc12
InChIInChI=1S/C16H14FN3O4S2/c1-20(2)13-4-3-5-14-12(13)7-15(25-14)16(21)19-10-6-11(9-18-8-10)24-26(17,22)23/h3-9H,1-2H3,(H,19,21)
InChIKeyPSNHERSGOJOZSJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.21
Rot. Bonds5

About 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine

3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine (PubChem CID 167832362) has the molecular formula C16H14FN3O4S2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine.

Molecular Properties

Compound Name3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine
PubChem CID167832362
Molecular FormulaC16H14FN3O4S2
Molecular Weight395.44 g/mol
Exact Mass395.04
IUPAC Name3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine
SMILESCN(C)c1cccc2sc(C(=O)Nc3cncc(OS(=O)(=O)F)c3)cc12
InChIInChI=1S/C16H14FN3O4S2/c1-20(2)13-4-3-5-14-12(13)7-15(25-14)16(21)19-10-6-11(9-18-8-10)24-26(17,22)23/h3-9H,1-2H3,(H,19,21)
InChIKeyPSNHERSGOJOZSJ-UHFFFAOYSA-N
XLogP3.21
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine?
The IUPAC name of 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine (CID 167832362) is 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine.
What is the SMILES notation for 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine?
The canonical SMILES for 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine is CN(C)c1cccc2sc(C(=O)Nc3cncc(OS(=O)(=O)F)c3)cc12.
What is the InChIKey of 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine?
The InChIKey is PSNHERSGOJOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S2/c1-20(2)13-4-3-5-14-12(13)7-15(25-14)16(21)19-10-6-11(9-18-8-10)24-26(17,22)23/h3-9H,1-2H3,(H,19,21).
What are the key properties of 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine?
3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine has a molecular weight of 395.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)-1-benzothiophene-2-carbonyl]amino]-5-fluorosulfonyloxypyridine is sourced from PubChem (CID 167832362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).