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

C26H27FN2O4S — CID 67447222

IUPACtert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C26H27FN2O4S/c1-14(13-28-25(31)33-26(2,3)4)16-7-6-15(12-18(16)27)21-20(32-5)9-8-19-22(21)17-10-11-34-23(17)24(30)29-19/h6-12,14H,13H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyVOLRCGKQEIHPQR-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.19
Rot. Bonds5

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

tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate (PubChem CID 67447222) has the molecular formula C26H27FN2O4S and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
PubChem CID67447222
Molecular FormulaC26H27FN2O4S
Molecular Weight482.58 g/mol
Exact Mass482.17
IUPAC Nametert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(C(C)CNC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C26H27FN2O4S/c1-14(13-28-25(31)33-26(2,3)4)16-7-6-15(12-18(16)27)21-20(32-5)9-8-19-22(21)17-10-11-34-23(17)24(30)29-19/h6-12,14H,13H2,1-5H3,(H,28,31)(H,29,30)
InChIKeyVOLRCGKQEIHPQR-UHFFFAOYSA-N
XLogP6.19
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate (CID 67447222) is tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate is COc1ccc2[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-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate?
The InChIKey is VOLRCGKQEIHPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4S/c1-14(13-28-25(31)33-26(2,3)4)16-7-6-15(12-18(16)27)21-20(32-5)9-8-19-22(21)17-10-11-34-23(17)24(30)29-19/h6-12,14H,13H2,1-5H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate?
tert-butyl N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 6.19, 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-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 67447222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).