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

C23H20ClFN4O5S2 — CID 58998410

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(C)O)c(=O)c2cc1F
InChIInChI=1S/C23H20ClFN4O5S2/c1-12(30)15-10-14(27-23(32)28-36(33,34)21-6-5-20(24)35-21)3-4-19(15)29-8-7-13-9-18(26-2)17(25)11-16(13)22(29)31/h3-12,26,30H,1-2H3,(H2,27,28,32)
InChIKeyICQCZUJNMWBKIF-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.45
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea (PubChem CID 58998410) has the molecular formula C23H20ClFN4O5S2 and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea
PubChem CID58998410
Molecular FormulaC23H20ClFN4O5S2
Molecular Weight551.02 g/mol
Exact Mass550.05
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea
SMILESCNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(C)O)c(=O)c2cc1F
InChIInChI=1S/C23H20ClFN4O5S2/c1-12(30)15-10-14(27-23(32)28-36(33,34)21-6-5-20(24)35-21)3-4-19(15)29-8-7-13-9-18(26-2)17(25)11-16(13)22(29)31/h3-12,26,30H,1-2H3,(H2,27,28,32)
InChIKeyICQCZUJNMWBKIF-UHFFFAOYSA-N
XLogP4.45
TPSA129.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.45
H-Bond Donors ≤ 54
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]-3-(1-hydroxyethyl)phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea (CID 58998410) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea is CNc1cc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3C(C)O)c(=O)c2cc1F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea?
The InChIKey is ICQCZUJNMWBKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O5S2/c1-12(30)15-10-14(27-23(32)28-36(33,34)21-6-5-20(24)35-21)3-4-19(15)29-8-7-13-9-18(26-2)17(25)11-16(13)22(29)31/h3-12,26,30H,1-2H3,(H2,27,28,32).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea has a molecular weight of 551.02 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 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]-3-(1-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 58998410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).