[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate

C20H15FN4O7S3 — CID 91163111

IUPAC[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate
SMILESCS(=O)Oc1ccc2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(O)c2c1
InChIInChI=1S/C20H15FN4O7S3/c1-34(29)32-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(30,31)18-7-5-15(21)33-18/h2-10,27H,1H3,(H2,23,24,28)
InChIKeyJTIFAOOJMUDZLD-UHFFFAOYSA-N
MW538.56 g/mol
LogP2.47
Rot. Bonds6

About [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate

[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate (PubChem CID 91163111) has the molecular formula C20H15FN4O7S3 and a molecular weight of 538.56 g/mol. Its IUPAC name is [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate.

Molecular Properties

Compound Name[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate
PubChem CID91163111
Molecular FormulaC20H15FN4O7S3
Molecular Weight538.56 g/mol
Exact Mass538.01
IUPAC Name[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate
SMILESCS(=O)Oc1ccc2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(O)c2c1
InChIInChI=1S/C20H15FN4O7S3/c1-34(29)32-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(30,31)18-7-5-15(21)33-18/h2-10,27H,1H3,(H2,23,24,28)
InChIKeyJTIFAOOJMUDZLD-UHFFFAOYSA-N
XLogP2.47
TPSA156.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 90977142
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(N'-methylcarbamimidoyl)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91440508
methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
CID 20800248
1-[4-(7-chloro-1-hydroxy-3-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 91062833
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(2-morpholin-4-ylethylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91496905
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 88888165
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 91083029
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-hydroxy-7-methylsulfanyl-3-oxoisoquinolin-2-yl)phenyl]urea
CID 91558100
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[1-hydroxy-3-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]urea
CID 90974491
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-4-nitro-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 20800025
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea
CID 67966406
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
CID 20799977

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate?
The IUPAC name of [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate (CID 91163111) is [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate.
What is the SMILES notation for [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate?
The canonical SMILES for [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate is CS(=O)Oc1ccc2cc(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(O)c2c1.
What is the InChIKey of [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate?
The InChIKey is JTIFAOOJMUDZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O7S3/c1-34(29)32-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(30,31)18-7-5-15(21)33-18/h2-10,27H,1H3,(H2,23,24,28).
What are the key properties of [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate?
[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate has a molecular weight of 538.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1-hydroxy-3-oxoisoquinolin-7-yl] methanesulfinate is sourced from PubChem (CID 91163111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).