2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide

C21H17FN6O5S2 — CID 20799445

IUPAC2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(N)=O)c2c1
InChIInChI=1S/C21H17FN6O5S2/c1-24-11-2-4-13-14(8-11)15(19(23)29)10-28(20(13)30)17-6-3-12(9-25-17)26-21(31)27-35(32,33)18-7-5-16(22)34-18/h2-10,24H,1H3,(H2,23,29)(H2,26,27,31)
InChIKeyLTJGWFVQXQPWCW-UHFFFAOYSA-N
MW516.54 g/mol
LogP2.24
Rot. Bonds6

About 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide

2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide (PubChem CID 20799445) has the molecular formula C21H17FN6O5S2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide
PubChem CID20799445
Molecular FormulaC21H17FN6O5S2
Molecular Weight516.54 g/mol
Exact Mass516.07
IUPAC Name2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(N)=O)c2c1
InChIInChI=1S/C21H17FN6O5S2/c1-24-11-2-4-13-14(8-11)15(19(23)29)10-28(20(13)30)17-6-3-12(9-25-17)26-21(31)27-35(32,33)18-7-5-16(22)34-18/h2-10,24H,1H3,(H2,23,29)(H2,26,27,31)
InChIKeyLTJGWFVQXQPWCW-UHFFFAOYSA-N
XLogP2.24
TPSA165.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.54
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide (CID 20799445) is 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(N)=O)c2c1.
What is the InChIKey of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is LTJGWFVQXQPWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O5S2/c1-24-11-2-4-13-14(8-11)15(19(23)29)10-28(20(13)30)17-6-3-12(9-25-17)26-21(31)27-35(32,33)18-7-5-16(22)34-18/h2-10,24H,1H3,(H2,23,29)(H2,26,27,31).
What are the key properties of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide?
2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 20799445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).