2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate

C21H20N2O7S3 — CID 86689549

About 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate

2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate (PubChem CID 86689549) has the molecular formula C21H20N2O7S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate
• PubChem CID: 86689549
• Molecular Formula: C21H20N2O7S3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.04
• IUPAC Name: 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate
• SMILES: COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(S(=O)(=O)NCCOS(C)(=O)=O)cc1
• InChI: InChI=1S/C21H20N2O7S3/c1-29-17-8-7-16-19(15-9-12-31-20(15)21(24)23-16)18(17)13-3-5-14(6-4-13)33(27,28)22-10-11-30-32(2,25)26/h3-9,12,22H,10-11H2,1-2H3,(H,23,24)
• InChIKey: JDEYEUDYDZJNQZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 131.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate?

The IUPAC name of 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate (CID 86689549) is 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate.

What is the SMILES notation for 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate?

The canonical SMILES for 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(S(=O)(=O)NCCOS(C)(=O)=O)cc1.

What is the InChIKey of 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate?

The InChIKey is JDEYEUDYDZJNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7S3/c1-29-17-8-7-16-19(15-9-12-31-20(15)21(24)23-16)18(17)13-3-5-14(6-4-13)33(27,28)22-10-11-30-32(2,25)26/h3-9,12,22H,10-11H2,1-2H3,(H,23,24).

What are the key properties of 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate?

2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate has a molecular weight of 508.60 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate is sourced from PubChem (CID 86689549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).