1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea

C19H14ClFN6O4S2 — CID 11225950

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea
SMILESCNc1cc2ccn(-c3cnc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nc3)c(=O)c2cc1F
InChIInChI=1S/C19H14ClFN6O4S2/c1-22-14-6-10-4-5-27(17(28)12(10)7-13(14)21)11-8-23-18(24-9-11)25-19(29)26-33(30,31)16-3-2-15(20)32-16/h2-9,22H,1H3,(H2,23,24,25,26,29)
InChIKeyHHPQGRQHEFYLRY-UHFFFAOYSA-N
MW508.94 g/mol
LogP3.19
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea (PubChem CID 11225950) has the molecular formula C19H14ClFN6O4S2 and a molecular weight of 508.94 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea
PubChem CID11225950
Molecular FormulaC19H14ClFN6O4S2
Molecular Weight508.94 g/mol
Exact Mass508.02
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea
SMILESCNc1cc2ccn(-c3cnc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nc3)c(=O)c2cc1F
InChIInChI=1S/C19H14ClFN6O4S2/c1-22-14-6-10-4-5-27(17(28)12(10)7-13(14)21)11-8-23-18(24-9-11)25-19(29)26-33(30,31)16-3-2-15(20)32-16/h2-9,22H,1H3,(H2,23,24,25,26,29)
InChIKeyHHPQGRQHEFYLRY-UHFFFAOYSA-N
XLogP3.19
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.94
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea (CID 11225950) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea is CNc1cc2ccn(-c3cnc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)nc3)c(=O)c2cc1F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea?
The InChIKey is HHPQGRQHEFYLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O4S2/c1-22-14-6-10-4-5-27(17(28)12(10)7-13(14)21)11-8-23-18(24-9-11)25-19(29)26-33(30,31)16-3-2-15(20)32-16/h2-9,22H,1H3,(H2,23,24,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea has a molecular weight of 508.94 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]pyrimidin-2-yl]urea is sourced from PubChem (CID 11225950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).