1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C21H16FN5O5S2 — CID 88888165

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C=O)c2c1
InChIInChI=1S/C21H16FN5O5S2/c1-23-13-2-4-15-16(8-13)12(11-28)10-27(20(15)29)18-6-3-14(9-24-18)25-21(30)26-34(31,32)19-7-5-17(22)33-19/h2-11,23H,1H3,(H2,25,26,30)
InChIKeyGDLZFKIZCOECLH-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.95
Rot. Bonds6

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 88888165) has the molecular formula C21H16FN5O5S2 and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
PubChem CID88888165
Molecular FormulaC21H16FN5O5S2
Molecular Weight501.52 g/mol
Exact Mass501.06
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C=O)c2c1
InChIInChI=1S/C21H16FN5O5S2/c1-23-13-2-4-15-16(8-13)12(11-28)10-27(20(15)29)18-6-3-14(9-24-18)25-21(30)26-34(31,32)19-7-5-17(22)33-19/h2-11,23H,1H3,(H2,25,26,30)
InChIKeyGDLZFKIZCOECLH-UHFFFAOYSA-N
XLogP2.95
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 88888165) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C=O)c2c1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
The InChIKey is GDLZFKIZCOECLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5S2/c1-23-13-2-4-15-16(8-13)12(11-28)10-27(20(15)29)18-6-3-14(9-24-18)25-21(30)26-34(31,32)19-7-5-17(22)33-19/h2-11,23H,1H3,(H2,25,26,30).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 501.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[4-formyl-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 88888165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).