ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid

C24H22N2O6S — CID 89400415

About ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid

ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid (PubChem CID 89400415) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid.

Molecular Properties

• Compound Name: ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid
• PubChem CID: 89400415
• Molecular Formula: C24H22N2O6S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.12
• IUPAC Name: ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid
• SMILES: CCN(C(=O)O)c1ccc(-c2c(OC(=O)OC(C)C)ccc3[nH]c(=O)c4sccc4c23)cc1
• InChI: InChI=1S/C24H22N2O6S/c1-4-26(23(28)29)15-7-5-14(6-8-15)19-18(32-24(30)31-13(2)3)10-9-17-20(19)16-11-12-33-21(16)22(27)25-17/h5-13H,4H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: GGUFQPNPNMUEHD-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 108.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid?

The IUPAC name of ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid (CID 89400415) is ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid.

What is the SMILES notation for ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid?

The canonical SMILES for ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid is CCN(C(=O)O)c1ccc(-c2c(OC(=O)OC(C)C)ccc3[nH]c(=O)c4sccc4c23)cc1.

What is the InChIKey of ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid?

The InChIKey is GGUFQPNPNMUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-4-26(23(28)29)15-7-5-14(6-8-15)19-18(32-24(30)31-13(2)3)10-9-17-20(19)16-11-12-33-21(16)22(27)25-17/h5-13H,4H2,1-3H3,(H,25,27)(H,28,29).

What are the key properties of ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid?

ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid has a molecular weight of 466.52 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[4-(4-oxo-8-propan-2-yloxycarbonyloxy-5H-thieno[2,3-c]quinolin-9-yl)phenyl]carbamic acid is sourced from PubChem (CID 89400415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).