1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea

C25H24ClIN4O4S2 — CID 70956529

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)cc(CC(C)C)c2c1
InChIInChI=1S/C25H24ClIN4O4S2/c1-14(2)10-15-13-31(24(32)18-6-4-16(28-3)11-19(15)18)21-7-5-17(12-20(21)27)29-25(33)30-37(34,35)23-9-8-22(26)36-23/h4-9,11-14,28H,10H2,1-3H3,(H2,29,30,33)
InChIKeyKXSSXVXWUSEOCS-UHFFFAOYSA-N
MW670.98 g/mol
LogP6.06
Rot. Bonds7

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea (PubChem CID 70956529) has the molecular formula C25H24ClIN4O4S2 and a molecular weight of 670.98 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea
PubChem CID70956529
Molecular FormulaC25H24ClIN4O4S2
Molecular Weight670.98 g/mol
Exact Mass670.00
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea
SMILESCNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)cc(CC(C)C)c2c1
InChIInChI=1S/C25H24ClIN4O4S2/c1-14(2)10-15-13-31(24(32)18-6-4-16(28-3)11-19(15)18)21-7-5-17(12-20(21)27)29-25(33)30-37(34,35)23-9-8-22(26)36-23/h4-9,11-14,28H,10H2,1-3H3,(H2,29,30,33)
InChIKeyKXSSXVXWUSEOCS-UHFFFAOYSA-N
XLogP6.06
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.98
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea (CID 70956529) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3I)cc(CC(C)C)c2c1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea?
The InChIKey is KXSSXVXWUSEOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClIN4O4S2/c1-14(2)10-15-13-31(24(32)18-6-4-16(28-3)11-19(15)18)21-7-5-17(12-20(21)27)29-25(33)30-37(34,35)23-9-8-22(26)36-23/h4-9,11-14,28H,10H2,1-3H3,(H2,29,30,33).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea has a molecular weight of 670.98 g/mol, XLogP of 6.06, 7 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-[3-iodo-4-[6-(methylamino)-4-(2-methylpropyl)-1-oxoisoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 70956529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).