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

C27H29FN2O4S — CID 67448685

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

tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate (PubChem CID 67448685) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
• PubChem CID: 67448685
• Molecular Formula: C27H29FN2O4S
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.18
• IUPAC Name: tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
• SMILES: COc1cc(C)c2[nH]c(=O)c3sccc3c2c1-c1ccc([C@@H](C)CNC(=O)OC(C)(C)C)c(F)c1
• InChI: InChI=1S/C27H29FN2O4S/c1-14-11-20(33-6)21(22-18-9-10-35-24(18)25(31)30-23(14)22)16-7-8-17(19(28)12-16)15(2)13-29-26(32)34-27(3,4)5/h7-12,15H,13H2,1-6H3,(H,29,32)(H,30,31)/t15-/m0/s1
• InChIKey: YKKOTHGOVZJSHT-HNNXBMFYSA-N
• XLogP: 6.49
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate (CID 67448685) is tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate.

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

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

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

The InChIKey is YKKOTHGOVZJSHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-14-11-20(33-6)21(22-18-9-10-35-24(18)25(31)30-23(14)22)16-7-8-17(19(28)12-16)15(2)13-29-26(32)34-27(3,4)5/h7-12,15H,13H2,1-6H3,(H,29,32)(H,30,31)/t15-/m0/s1.

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

tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate has a molecular weight of 496.60 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[2-fluoro-4-(8-methoxy-6-methyl-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 67448685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).