N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide

C19H21FN2O2S — CID 87565593

IUPACN-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide
SMILESC#Cc1cnc2c(C)c(F)c(OC(C)(S)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C19H21FN2O2S/c1-7-12-8-13-9-14(15(20)11(2)16(13)21-10-12)24-19(6,25)17(23)22-18(3,4)5/h1,8-10,25H,2-6H3,(H,22,23)
InChIKeySHPDAAVIOVVPHS-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.60
Rot. Bonds3

About N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide

N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide (PubChem CID 87565593) has the molecular formula C19H21FN2O2S and a molecular weight of 360.45 g/mol. Its IUPAC name is N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide
PubChem CID87565593
Molecular FormulaC19H21FN2O2S
Molecular Weight360.45 g/mol
Exact Mass360.13
IUPAC NameN-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide
SMILESC#Cc1cnc2c(C)c(F)c(OC(C)(S)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C19H21FN2O2S/c1-7-12-8-13-9-14(15(20)11(2)16(13)21-10-12)24-19(6,25)17(23)22-18(3,4)5/h1,8-10,25H,2-6H3,(H,22,23)
InChIKeySHPDAAVIOVVPHS-UHFFFAOYSA-N
XLogP3.60
TPSA51.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide?
The IUPAC name of N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide (CID 87565593) is N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide.
What is the SMILES notation for N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide?
The canonical SMILES for N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide is C#Cc1cnc2c(C)c(F)c(OC(C)(S)C(=O)NC(C)(C)C)cc2c1.
What is the InChIKey of N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide?
The InChIKey is SHPDAAVIOVVPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S/c1-7-12-8-13-9-14(15(20)11(2)16(13)21-10-12)24-19(6,25)17(23)22-18(3,4)5/h1,8-10,25H,2-6H3,(H,22,23).
What are the key properties of N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide?
N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide has a molecular weight of 360.45 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-sulfanylpropanamide is sourced from PubChem (CID 87565593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).