1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

C28H31N5O6S2 — CID 71072466

About 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea

1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 71072466) has the molecular formula C28H31N5O6S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 71072466
• Molecular Formula: C28H31N5O6S2
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.17
• IUPAC Name: 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCOCC5)ccc4C3=O)cc2)s1
• InChI: InChI=1S/C28H31N5O6S2/c1-19-3-10-26(40-19)41(37,38)31-28(36)30-21-4-7-23(8-5-21)33-25(34)18-20-17-22(6-9-24(20)27(33)35)29-11-2-12-32-13-15-39-16-14-32/h3-10,17,29H,2,11-16,18H2,1H3,(H2,30,31,36)
• InChIKey: PETAJXFOOJLKIX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea (CID 71072466) is 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCOCC5)ccc4C3=O)cc2)s1.

What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

The InChIKey is PETAJXFOOJLKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S2/c1-19-3-10-26(40-19)41(37,38)31-28(36)30-21-4-7-23(8-5-21)33-25(34)18-20-17-22(6-9-24(20)27(33)35)29-11-2-12-32-13-15-39-16-14-32/h3-10,17,29H,2,11-16,18H2,1H3,(H2,30,31,36).

What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea?

1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 597.72 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-[4-[6-(3-morpholin-4-ylpropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 71072466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).