N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide (PubChem CID 171645833) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name	N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
PubChem CID	171645833
Molecular Formula	C29H33FN4O4S
Molecular Weight	552.67 g/mol
Exact Mass	552.22
IUPAC Name	N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
SMILES	Cc1c(Oc2ccnc3ccc(S(=O)C4CCOC4)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F
InChI	InChI=1S/C29H33FN4O4S/c1-18-25(8-5-19(28(18)30)13-27(35)34-20(15-31)16-33-29(2,3)4)38-26-9-11-32-24-7-6-21(14-23(24)26)39(36)22-10-12-37-17-22/h5-9,11,14-16,22H,10,12-13,17,31H2,1-4H3,(H,34,35)/b20-15+,33-16+
InChIKey	FQNGGQRRSMZDKY-GMAZDLJLSA-N
XLogP	4.70
TPSA	115.90 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide (CID 171645833) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide.

What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide is Cc1c(Oc2ccnc3ccc(S(=O)C4CCOC4)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F.

What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

The InChIKey is FQNGGQRRSMZDKY-GMAZDLJLSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c1-18-25(8-5-19(28(18)30)13-27(35)34-20(15-31)16-33-29(2,3)4)38-26-9-11-32-24-7-6-21(14-23(24)26)39(36)22-10-12-37-17-22/h5-9,11,14-16,22H,10,12-13,17,31H2,1-4H3,(H,34,35)/b20-15+,33-16+.

What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide?

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 552.67 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 171645833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).