tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate

C26H27FN2O4S — CID 87404568

About tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate

tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate (PubChem CID 87404568) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate
• PubChem CID: 87404568
• Molecular Formula: C26H27FN2O4S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.17
• IUPAC Name: tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate
• SMILES: COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN(F)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C26H27FN2O4S/c1-15-14-19(32-5)20(21-18-11-13-34-23(18)24(30)28-22(15)21)17-8-6-16(7-9-17)10-12-29(27)25(31)33-26(2,3)4/h6-9,11,13-14H,10,12H2,1-5H3,(H,28,30)
• InChIKey: RRQPYLGVJCXXGJ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate (CID 87404568) is tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate is COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc(CCN(F)C(=O)OC(C)(C)C)cc1.

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

The InChIKey is RRQPYLGVJCXXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-15-14-19(32-5)20(21-18-11-13-34-23(18)24(30)28-22(15)21)17-8-6-16(7-9-17)10-12-29(27)25(31)33-26(2,3)4/h6-9,11,13-14H,10,12H2,1-5H3,(H,28,30).

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

tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-fluoro-N-[2-[4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 87404568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).