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

C22H18FN5O6S2 — CID 20800248

IUPACmethyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)OC)c2c1
InChIInChI=1S/C22H18FN5O6S2/c1-24-12-3-5-14-15(9-12)16(21(30)34-2)11-28(20(14)29)18-7-4-13(10-25-18)26-22(31)27-36(32,33)19-8-6-17(23)35-19/h3-11,24H,1-2H3,(H2,26,27,31)
InChIKeyDYWYOKVRNKVIJQ-UHFFFAOYSA-N
MW531.55 g/mol
LogP2.92
Rot. Bonds6

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

methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (PubChem CID 20800248) has the molecular formula C22H18FN5O6S2 and a molecular weight of 531.55 g/mol. Its IUPAC name is methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
PubChem CID20800248
Molecular FormulaC22H18FN5O6S2
Molecular Weight531.55 g/mol
Exact Mass531.07
IUPAC Namemethyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)OC)c2c1
InChIInChI=1S/C22H18FN5O6S2/c1-24-12-3-5-14-15(9-12)16(21(30)34-2)11-28(20(14)29)18-7-4-13(10-25-18)26-22(31)27-36(32,33)19-8-6-17(23)35-19/h3-11,24H,1-2H3,(H2,26,27,31)
InChIKeyDYWYOKVRNKVIJQ-UHFFFAOYSA-N
XLogP2.92
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate (CID 20800248) is methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)OC)c2c1.
What is the InChIKey of methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is DYWYOKVRNKVIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O6S2/c1-24-12-3-5-14-15(9-12)16(21(30)34-2)11-28(20(14)29)18-7-4-13(10-25-18)26-22(31)27-36(32,33)19-8-6-17(23)35-19/h3-11,24H,1-2H3,(H2,26,27,31).
What are the key properties of methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate?
methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 531.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 20800248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).