tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate

C25H29FN2O3S — CID 177173112

IUPACtert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate
SMILESCOc1cc2nc(-c3ccc(SCCN(C)C(=O)OC(C)(C)C)cc3)cc(C)c2cc1F
InChIInChI=1S/C25H29FN2O3S/c1-16-13-21(27-22-15-23(30-6)20(26)14-19(16)22)17-7-9-18(10-8-17)32-12-11-28(5)24(29)31-25(2,3)4/h7-10,13-15H,11-12H2,1-6H3
InChIKeyXBPKMFLPEZALPK-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.32
Rot. Bonds6

About tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate

tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate (PubChem CID 177173112) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate
PubChem CID177173112
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Nametert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate
SMILESCOc1cc2nc(-c3ccc(SCCN(C)C(=O)OC(C)(C)C)cc3)cc(C)c2cc1F
InChIInChI=1S/C25H29FN2O3S/c1-16-13-21(27-22-15-23(30-6)20(26)14-19(16)22)17-7-9-18(10-8-17)32-12-11-28(5)24(29)31-25(2,3)4/h7-10,13-15H,11-12H2,1-6H3
InChIKeyXBPKMFLPEZALPK-UHFFFAOYSA-N
XLogP6.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate (CID 177173112) is tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate is COc1cc2nc(-c3ccc(SCCN(C)C(=O)OC(C)(C)C)cc3)cc(C)c2cc1F.
What is the InChIKey of tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate?
The InChIKey is XBPKMFLPEZALPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-16-13-21(27-22-15-23(30-6)20(26)14-19(16)22)17-7-9-18(10-8-17)32-12-11-28(5)24(29)31-25(2,3)4/h7-10,13-15H,11-12H2,1-6H3.
What are the key properties of tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate has a molecular weight of 456.58 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(6-fluoro-7-methoxy-4-methylquinolin-2-yl)phenyl]sulfanylethyl]-N-methylcarbamate is sourced from PubChem (CID 177173112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).