1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea

C24H20ClFN4O4S2 — CID 11341810

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(C4CC4)c3)c(=O)c2cc1F
InChIInChI=1S/C24H20ClFN4O4S2/c1-27-20-10-14-8-9-30(23(31)17(14)12-18(20)26)15-4-5-19(16(11-15)13-2-3-13)28-24(32)29-36(33,34)22-7-6-21(25)35-22/h4-13,27H,2-3H2,1H3,(H2,28,29,32)
InChIKeyAISLAGZALQUZNW-UHFFFAOYSA-N
MW547.03 g/mol
LogP5.27
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (PubChem CID 11341810) has the molecular formula C24H20ClFN4O4S2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
PubChem CID11341810
Molecular FormulaC24H20ClFN4O4S2
Molecular Weight547.03 g/mol
Exact Mass546.06
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(C4CC4)c3)c(=O)c2cc1F
InChIInChI=1S/C24H20ClFN4O4S2/c1-27-20-10-14-8-9-30(23(31)17(14)12-18(20)26)15-4-5-19(16(11-15)13-2-3-13)28-24(32)29-36(33,34)22-7-6-21(25)35-22/h4-13,27H,2-3H2,1H3,(H2,28,29,32)
InChIKeyAISLAGZALQUZNW-UHFFFAOYSA-N
XLogP5.27
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea (CID 11341810) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(C4CC4)c3)c(=O)c2cc1F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?
The InChIKey is AISLAGZALQUZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O4S2/c1-27-20-10-14-8-9-30(23(31)17(14)12-18(20)26)15-4-5-19(16(11-15)13-2-3-13)28-24(32)29-36(33,34)22-7-6-21(25)35-22/h4-13,27H,2-3H2,1H3,(H2,28,29,32).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea has a molecular weight of 547.03 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[2-cyclopropyl-4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 11341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).