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

C28H30ClN5O5S2 — CID 20799660

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 20799660) has the molecular formula C28H30ClN5O5S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 20799660
• Molecular Formula: C28H30ClN5O5S2
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.14
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C28H30ClN5O5S2/c29-24-11-12-26(40-24)41(38,39)32-28(37)31-20-5-8-22(9-6-20)34-25(35)18-19-17-21(7-10-23(19)27(34)36)30-13-4-16-33-14-2-1-3-15-33/h5-12,17,30H,1-4,13-16,18H2,(H2,31,32,37)
• InChIKey: WXXQJOLKNGPWJQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea (CID 20799660) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.

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

The InChIKey is WXXQJOLKNGPWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S2/c29-24-11-12-26(40-24)41(38,39)32-28(37)31-20-5-8-22(9-6-20)34-25(35)18-19-17-21(7-10-23(19)27(34)36)30-13-4-16-33-14-2-1-3-15-33/h5-12,17,30H,1-4,13-16,18H2,(H2,31,32,37).

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

1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 616.17 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 20799660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).