1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C22H18ClFN4O7S3 — CID 20799617

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESCNc1ccc2c(c1)C(S(C)(=O)=O)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C22H18ClFN4O7S3/c1-25-11-3-5-13-14(9-11)19(37(2,32)33)21(30)28(20(13)29)16-6-4-12(10-15(16)24)26-22(31)27-38(34,35)18-8-7-17(23)36-18/h3-10,19,25H,1-2H3,(H2,26,27,31)
InChIKeyJWLFOEJFRURVAU-UHFFFAOYSA-N
MW601.06 g/mol
LogP3.37
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 20799617) has the molecular formula C22H18ClFN4O7S3 and a molecular weight of 601.06 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
PubChem CID20799617
Molecular FormulaC22H18ClFN4O7S3
Molecular Weight601.06 g/mol
Exact Mass600.00
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
SMILESCNc1ccc2c(c1)C(S(C)(=O)=O)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O
InChIInChI=1S/C22H18ClFN4O7S3/c1-25-11-3-5-13-14(9-11)19(37(2,32)33)21(30)28(20(13)29)16-6-4-12(10-15(16)24)26-22(31)27-38(34,35)18-8-7-17(23)36-18/h3-10,19,25H,1-2H3,(H2,26,27,31)
InChIKeyJWLFOEJFRURVAU-UHFFFAOYSA-N
XLogP3.37
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.06
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 20799617) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is CNc1ccc2c(c1)C(S(C)(=O)=O)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1F)C2=O.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
The InChIKey is JWLFOEJFRURVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O7S3/c1-25-11-3-5-13-14(9-11)19(37(2,32)33)21(30)28(20(13)29)16-6-4-12(10-15(16)24)26-22(31)27-38(34,35)18-8-7-17(23)36-18/h3-10,19,25H,1-2H3,(H2,26,27,31).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 601.06 g/mol, XLogP of 3.37, 6 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-[3-fluoro-4-[6-(methylamino)-4-methylsulfonyl-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).