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

C29H34N2O4S — CID 67447992

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

tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate (PubChem CID 67447992) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate
• PubChem CID: 67447992
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate
• SMILES: CCC(CN(CC)C(=O)OC(C)(C)C)c1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1
• InChI: InChI=1S/C29H34N2O4S/c1-7-18(17-31(8-2)28(33)35-29(3,4)5)19-9-11-20(12-10-19)24-23(34-6)14-13-22-25(24)21-15-16-36-26(21)27(32)30-22/h9-16,18H,7-8,17H2,1-6H3,(H,30,32)
• InChIKey: DZSDKNQOXUXMGC-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 71.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate (CID 67447992) is tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate.

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

The canonical SMILES for tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate is CCC(CN(CC)C(=O)OC(C)(C)C)c1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1.

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

The InChIKey is DZSDKNQOXUXMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-7-18(17-31(8-2)28(33)35-29(3,4)5)19-9-11-20(12-10-19)24-23(34-6)14-13-22-25(24)21-15-16-36-26(21)27(32)30-22/h9-16,18H,7-8,17H2,1-6H3,(H,30,32).

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

tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate has a molecular weight of 506.67 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate is sourced from PubChem (CID 67447992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).