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

C24H22ClFN4O5S2 — CID 58998494

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC(C)C)c3)c(=O)c2cc1F
InChIInChI=1S/C24H22ClFN4O5S2/c1-13(2)35-20-11-15(30-9-8-14-10-19(27-3)17(26)12-16(14)23(30)31)4-5-18(20)28-24(32)29-37(33,34)22-7-6-21(25)36-22/h4-13,27H,1-3H3,(H2,28,29,32)
InChIKeyHSXHRAGJDUNTLX-UHFFFAOYSA-N
MW565.05 g/mol
LogP5.18
Rot. Bonds7

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea (PubChem CID 58998494) has the molecular formula C24H22ClFN4O5S2 and a molecular weight of 565.05 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
PubChem CID58998494
Molecular FormulaC24H22ClFN4O5S2
Molecular Weight565.05 g/mol
Exact Mass564.07
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC(C)C)c3)c(=O)c2cc1F
InChIInChI=1S/C24H22ClFN4O5S2/c1-13(2)35-20-11-15(30-9-8-14-10-19(27-3)17(26)12-16(14)23(30)31)4-5-18(20)28-24(32)29-37(33,34)22-7-6-21(25)36-22/h4-13,27H,1-3H3,(H2,28,29,32)
InChIKeyHSXHRAGJDUNTLX-UHFFFAOYSA-N
XLogP5.18
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea (CID 58998494) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)c(OC(C)C)c3)c(=O)c2cc1F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea?
The InChIKey is HSXHRAGJDUNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O5S2/c1-13(2)35-20-11-15(30-9-8-14-10-19(27-3)17(26)12-16(14)23(30)31)4-5-18(20)28-24(32)29-37(33,34)22-7-6-21(25)36-22/h4-13,27H,1-3H3,(H2,28,29,32).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea has a molecular weight of 565.05 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-2-propan-2-yloxyphenyl]urea is sourced from PubChem (CID 58998494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).