S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C20H23BClNO3S — CID 170805349

IUPACS-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc2nc(Cl)ccc2c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H23BClNO3S/c1-13(24)27-12-16(21-25-19(2,3)20(4,5)26-21)11-14-6-8-17-15(10-14)7-9-18(22)23-17/h6-11H,12H2,1-5H3
InChIKeyNCXFERJRNQKGDD-UHFFFAOYSA-N
MW403.74 g/mol
LogP5.18
Rot. Bonds4

About S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170805349) has the molecular formula C20H23BClNO3S and a molecular weight of 403.74 g/mol. Its IUPAC name is S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170805349
Molecular FormulaC20H23BClNO3S
Molecular Weight403.74 g/mol
Exact Mass403.12
IUPAC NameS-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1ccc2nc(Cl)ccc2c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H23BClNO3S/c1-13(24)27-12-16(21-25-19(2,3)20(4,5)26-21)11-14-6-8-17-15(10-14)7-9-18(22)23-17/h6-11H,12H2,1-5H3
InChIKeyNCXFERJRNQKGDD-UHFFFAOYSA-N
XLogP5.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.74
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805326
S-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804224
S-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805354
S-[3-[4-chloro-3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804596
S-[3-(3-chloro-4-cyanophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804719
S-[3-(4-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804580
S-[3-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
S-[3-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805596
S-[3-(3-fluoro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804245
S-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804986
S-[3-(2-chloro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804236
benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170805349) is S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1ccc2nc(Cl)ccc2c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is NCXFERJRNQKGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClNO3S/c1-13(24)27-12-16(21-25-19(2,3)20(4,5)26-21)11-14-6-8-17-15(10-14)7-9-18(22)23-17/h6-11H,12H2,1-5H3.
What are the key properties of S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 403.74 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170805349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).