N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide

C21H24N2O3S — CID 141238998

IUPACN-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide
SMILESC#Cc1cnc2ccc(OC(C)C(=S)NC3(C(OC)OC)CCC3)cc2c1
InChIInChI=1S/C21H24N2O3S/c1-5-15-11-16-12-17(7-8-18(16)22-13-15)26-14(2)19(27)23-21(9-6-10-21)20(24-3)25-4/h1,7-8,11-14,20H,6,9-10H2,2-4H3,(H,23,27)
InChIKeyHRHHCSNJQABGMU-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.44
Rot. Bonds7

About N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide

N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide (PubChem CID 141238998) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide.

Molecular Properties

Compound NameN-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide
PubChem CID141238998
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide
SMILESC#Cc1cnc2ccc(OC(C)C(=S)NC3(C(OC)OC)CCC3)cc2c1
InChIInChI=1S/C21H24N2O3S/c1-5-15-11-16-12-17(7-8-18(16)22-13-15)26-14(2)19(27)23-21(9-6-10-21)20(24-3)25-4/h1,7-8,11-14,20H,6,9-10H2,2-4H3,(H,23,27)
InChIKeyHRHHCSNJQABGMU-UHFFFAOYSA-N
XLogP3.44
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide?
The IUPAC name of N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide (CID 141238998) is N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide.
What is the SMILES notation for N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide?
The canonical SMILES for N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide is C#Cc1cnc2ccc(OC(C)C(=S)NC3(C(OC)OC)CCC3)cc2c1.
What is the InChIKey of N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide?
The InChIKey is HRHHCSNJQABGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-15-11-16-12-17(7-8-18(16)22-13-15)26-14(2)19(27)23-21(9-6-10-21)20(24-3)25-4/h1,7-8,11-14,20H,6,9-10H2,2-4H3,(H,23,27).
What are the key properties of N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide?
N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide has a molecular weight of 384.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethoxymethyl)cyclobutyl]-2-(3-ethynylquinolin-6-yl)oxypropanethioamide is sourced from PubChem (CID 141238998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).