tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate

C26H26BrFN2O4S — CID 67448905

About tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate

tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate (PubChem CID 67448905) has the molecular formula C26H26BrFN2O4S and a molecular weight of 561.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate
• PubChem CID: 67448905
• Molecular Formula: C26H26BrFN2O4S
• Molecular Weight: 561.47 g/mol
• Exact Mass: 560.08
• IUPAC Name: tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate
• SMILES: COc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)c(F)c1
• InChI: InChI=1S/C26H26BrFN2O4S/c1-13(12-29-25(32)34-26(2,3)4)15-7-6-14(10-18(15)28)20-19(33-5)11-17(27)22-21(20)16-8-9-35-23(16)24(31)30-22/h6-11,13H,12H2,1-5H3,(H,29,32)(H,30,31)
• InChIKey: DCZJHNDZLLOUDC-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate (CID 67448905) is tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate is COc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)c(F)c1.

What is the InChIKey of tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate?

The InChIKey is DCZJHNDZLLOUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O4S/c1-13(12-29-25(32)34-26(2,3)4)15-7-6-14(10-18(15)28)20-19(33-5)11-17(27)22-21(20)16-8-9-35-23(16)24(31)30-22/h6-11,13H,12H2,1-5H3,(H,29,32)(H,30,31).

What are the key properties of tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate?

tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate has a molecular weight of 561.47 g/mol, XLogP of 6.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-(6-bromo-8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-2-fluorophenyl]propyl]carbamate is sourced from PubChem (CID 67448905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).