1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C26H27ClN6O6S2 — CID 91083029

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 91083029) has the molecular formula C26H27ClN6O6S2 and a molecular weight of 619.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 91083029
• Molecular Formula: C26H27ClN6O6S2
• Molecular Weight: 619.13 g/mol
• Exact Mass: 618.11
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: O=C(Nc1ccc(-n2c(O)c3ccc(NCCCN4CCOCC4)cc3cc2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C26H27ClN6O6S2/c27-21-5-7-24(40-21)41(37,38)31-26(36)30-19-3-6-22(29-16-19)33-23(34)15-17-14-18(2-4-20(17)25(33)35)28-8-1-9-32-10-12-39-13-11-32/h2-7,14-16,28,35H,1,8-13H2,(H2,30,31,36)
• InChIKey: CFOUPROLOCAWKQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 154.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.13
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 91083029) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is O=C(Nc1ccc(-n2c(O)c3ccc(NCCCN4CCOCC4)cc3cc2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is CFOUPROLOCAWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O6S2/c27-21-5-7-24(40-21)41(37,38)31-26(36)30-19-3-6-22(29-16-19)33-23(34)15-17-14-18(2-4-20(17)25(33)35)28-8-1-9-32-10-12-39-13-11-32/h2-7,14-16,28,35H,1,8-13H2,(H2,30,31,36).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 619.13 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(3-morpholin-4-ylpropylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 91083029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).