1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea

C44H34Cl2N10O10S4 — CID 90933222

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 90933222) has the molecular formula C44H34Cl2N10O10S4 and a molecular weight of 1061.99 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea
• PubChem CID: 90933222
• Molecular Formula: C44H34Cl2N10O10S4
• Molecular Weight: 1061.99 g/mol
• Exact Mass: 1060.07
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H18ClN5O5S2.C21H16ClN5O5S2/c24-18-6-8-21(35-18)36(33,34)28-23(32)27-15-4-7-19(26-12-15)29-20(30)11-14-10-13(17-2-1-9-25-17)3-5-16(14)22(29)31;22-16-2-4-19(33-16)34(31,32)26-21(30)25-13-1-3-17(24-10-13)27-18(28)9-12-8-15-11(5-6-23-15)7-14(12)20(27)29/h3-8,10,12H,1-2,9,11H2,(H2,27,28,32);1-4,7-8,10,23H,5-6,9H2,(H2,25,26,30)
• InChIKey: FSNGHYIRYCSUNF-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 275.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.99
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 90933222) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(C4=NCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)nc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is FSNGHYIRYCSUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O5S2.C21H16ClN5O5S2/c24-18-6-8-21(35-18)36(33,34)28-23(32)27-15-4-7-19(26-12-15)29-20(30)11-14-10-13(17-2-1-9-25-17)3-5-16(14)22(29)31;22-16-2-4-19(33-16)34(31,32)26-21(30)25-13-1-3-17(24-10-13)27-18(28)9-12-8-15-11(5-6-23-15)7-14(12)20(27)29/h3-8,10,12H,1-2,9,11H2,(H2,27,28,32);1-4,7-8,10,23H,5-6,9H2,(H2,25,26,30).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 1061.99 g/mol, XLogP of 6.62, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(3,4-dihydro-2H-pyrrol-5-yl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 90933222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).