1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea

C47H38Cl2N8O11S4 — CID 91150351

About 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (PubChem CID 91150351) has the molecular formula C47H38Cl2N8O11S4 and a molecular weight of 1090.04 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
• PubChem CID: 91150351
• Molecular Formula: C47H38Cl2N8O11S4
• Molecular Weight: 1090.04 g/mol
• Exact Mass: 1088.09
• IUPAC Name: 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
• SMILES: Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCO5)ccc4C3=O)cc2)cc1Cl.Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc5c(cc4C3=O)CCN5)cc2)cc1Cl
• InChI: InChI=1S/C24H19ClN4O6S2.C23H19ClN4O5S2/c1-13-19(25)12-21(36-13)37(33,34)28-24(32)27-16-3-5-17(6-4-16)29-20(30)11-15-10-14(22-26-8-9-35-22)2-7-18(15)23(29)31;1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-15-2-4-16(5-3-15)28-20(29)10-14-9-19-13(6-7-25-19)8-17(14)22(28)30/h2-7,10,12H,8-9,11H2,1H3,(H2,27,28,32);2-5,8-9,11,25H,6-7,10H2,1H3,(H2,26,27,31)
• InChIKey: QHTLNRVOGMUGLT-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 258.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.04
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea (CID 91150351) is 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea.

What is the SMILES notation for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(C5=NCCO5)ccc4C3=O)cc2)cc1Cl.Cc1sc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc5c(cc4C3=O)CCN5)cc2)cc1Cl.

What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

The InChIKey is QHTLNRVOGMUGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O6S2.C23H19ClN4O5S2/c1-13-19(25)12-21(36-13)37(33,34)28-24(32)27-16-3-5-17(6-4-16)29-20(30)11-15-10-14(22-26-8-9-35-22)2-7-18(15)23(29)31;1-12-18(24)11-21(34-12)35(32,33)27-23(31)26-15-2-4-16(5-3-15)28-20(29)10-14-9-19-13(6-7-25-19)8-17(14)22(28)30/h2-7,10,12H,8-9,11H2,1H3,(H2,27,28,32);2-5,8-9,11,25H,6-7,10H2,1H3,(H2,26,27,31).

What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea?

1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea has a molecular weight of 1090.04 g/mol, XLogP of 7.64, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(4,5-dihydro-1,3-oxazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea;1-(4-chloro-5-methylthiophen-2-yl)sulfonyl-3-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea is sourced from PubChem (CID 91150351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).