tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid

C26H28N2O4S — CID 67459013

About tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid

tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid (PubChem CID 67459013) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid
• PubChem CID: 67459013
• Molecular Formula: C26H28N2O4S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.18
• IUPAC Name: tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid
• SMILES: COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CC(C)N(C(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C26H28N2O4S/c1-15(28(25(30)31)26(2,3)4)14-16-6-8-17(9-7-16)21-20(32-5)11-10-19-22(21)18-12-13-33-23(18)24(29)27-19/h6-13,15H,14H2,1-5H3,(H,27,29)(H,30,31)
• InChIKey: LWKDNIGYRIDRLA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid (CID 67459013) is tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CC(C)N(C(=O)O)C(C)(C)C)cc1.

What is the InChIKey of tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid?

The InChIKey is LWKDNIGYRIDRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-15(28(25(30)31)26(2,3)4)14-16-6-8-17(9-7-16)21-20(32-5)11-10-19-22(21)18-12-13-33-23(18)24(29)27-19/h6-13,15H,14H2,1-5H3,(H,27,29)(H,30,31).

What are the key properties of tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid?

tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid has a molecular weight of 464.59 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 67459013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).