1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea

C20H12BrCl2N3O3S2 — CID 163904596

IUPAC1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea
SMILESO=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(Cl)c1)NS(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H12BrCl2N3O3S2/c21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)22)24-20(28)25-31(29)18-6-5-17(23)30-18/h1-10H,(H2,24,25,28)
InChIKeyQMVLHDHMFUJFOB-UHFFFAOYSA-N
MW557.28 g/mol
LogP5.97
Rot. Bonds4

About 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea

1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea (PubChem CID 163904596) has the molecular formula C20H12BrCl2N3O3S2 and a molecular weight of 557.28 g/mol. Its IUPAC name is 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea.

Molecular Properties

Compound Name1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea
PubChem CID163904596
Molecular FormulaC20H12BrCl2N3O3S2
Molecular Weight557.28 g/mol
Exact Mass554.89
IUPAC Name1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea
SMILESO=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(Cl)c1)NS(=O)c1ccc(Cl)s1
InChIInChI=1S/C20H12BrCl2N3O3S2/c21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)22)24-20(28)25-31(29)18-6-5-17(23)30-18/h1-10H,(H2,24,25,28)
InChIKeyQMVLHDHMFUJFOB-UHFFFAOYSA-N
XLogP5.97
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.28
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea with MolForge

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Related Compounds

1-[3-chloro-4-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20800220
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-(ethylamino)-4-oxoquinazolin-3-yl]phenyl]urea
CID 142210819
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-7-sulfamoylisoquinolin-2-yl)phenyl]urea
CID 67966292
1-[3-chloro-4-[6-(2-morpholin-4-ylethylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea
CID 20799127
7-bromo-2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]isoquinolin-1-one;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-fluoroisoquinolin-1-one;bis(2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-7-methylisoquinolin-1-one);2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-1-oxo-7-(sulfinatoamino)isoquinoline;2-[2-chloro-4-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]phenyl]-6-pyrrolidin-1-ylisoquinolin-1-one
CID 159923786
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-[7-[(2-methylphenyl)methylamino]-2,4-dioxo-1H-quinazolin-3-yl]phenyl]urea
CID 163438546
1-[3-fluoro-4-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)phenyl]-3-(4H-thiopyran-2-ylsulfinyl)urea
CID 142210684
1-(5-chlorothiophen-2-yl)sulfinyl-3-[3-fluoro-4-(4-oxo-1H-cinnolin-3-yl)phenyl]urea
CID 142210432
1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-chloro-1-oxoisoquinolin-2-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]urea
CID 161076803
1-(5-chlorothiophen-2-yl)sulfinyl-3-[4-(7-fluoro-1,3-dioxo-4H-isoquinolin-2-yl)phenyl]urea
CID 142210175
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
CID 10186251
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-fluoro-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-(1-hydroxyethyl)phenyl]urea
CID 58998410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea?
The IUPAC name of 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea (CID 163904596) is 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea.
What is the SMILES notation for 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea?
The canonical SMILES for 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea is O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(Cl)c1)NS(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea?
The InChIKey is QMVLHDHMFUJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrCl2N3O3S2/c21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)22)24-20(28)25-31(29)18-6-5-17(23)30-18/h1-10H,(H2,24,25,28).
What are the key properties of 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea?
1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea has a molecular weight of 557.28 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfinylurea is sourced from PubChem (CID 163904596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).