2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid

C21H16ClFN2O4S — CID 67449678

About 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid

2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid (PubChem CID 67449678) has the molecular formula C21H16ClFN2O4S and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid
• PubChem CID: 67449678
• Molecular Formula: C21H16ClFN2O4S
• Molecular Weight: 446.89 g/mol
• Exact Mass: 446.05
• IUPAC Name: 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid
• SMILES: COc1cc(Cl)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCNC(=O)O)c(F)c1
• InChI: InChI=1S/C21H16ClFN2O4S/c1-29-15-9-13(22)18-17(12-5-7-30-19(12)20(26)25-18)16(15)11-3-2-10(14(23)8-11)4-6-24-21(27)28/h2-3,5,7-9,24H,4,6H2,1H3,(H,25,26)(H,27,28)
• InChIKey: MNMXISNXUSNKGA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 91.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.89
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid?

The IUPAC name of 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid (CID 67449678) is 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid.

What is the SMILES notation for 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid?

The canonical SMILES for 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid is COc1cc(Cl)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCNC(=O)O)c(F)c1.

What is the InChIKey of 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid?

The InChIKey is MNMXISNXUSNKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O4S/c1-29-15-9-13(22)18-17(12-5-7-30-19(12)20(26)25-18)16(15)11-3-2-10(14(23)8-11)4-6-24-21(27)28/h2-3,5,7-9,24H,4,6H2,1H3,(H,25,26)(H,27,28).

What are the key properties of 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid?

2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid has a molecular weight of 446.89 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-chloro-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]ethylcarbamic acid is sourced from PubChem (CID 67449678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).