5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol

C18H21BClNO3S — CID 170804072

IUPAC5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol
SMILESCC1(C)OB(C(=Cc2cc(Cl)c3cccnc3c2O)CS)OC1(C)C
InChIInChI=1S/C18H21BClNO3S/c1-17(2)18(3,4)24-19(23-17)12(10-25)8-11-9-14(20)13-6-5-7-21-15(13)16(11)22/h5-9,22,25H,10H2,1-4H3
InChIKeyJUIYEJUHJWZTDH-UHFFFAOYSA-N
MW377.70 g/mol
LogP4.54
Rot. Bonds3

About 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol

5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol (PubChem CID 170804072) has the molecular formula C18H21BClNO3S and a molecular weight of 377.70 g/mol. Its IUPAC name is 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol
PubChem CID170804072
Molecular FormulaC18H21BClNO3S
Molecular Weight377.70 g/mol
Exact Mass377.10
IUPAC Name5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol
SMILESCC1(C)OB(C(=Cc2cc(Cl)c3cccnc3c2O)CS)OC1(C)C
InChIInChI=1S/C18H21BClNO3S/c1-17(2)18(3,4)24-19(23-17)12(10-25)8-11-9-14(20)13-6-5-7-21-15(13)16(11)22/h5-9,22,25H,10H2,1-4H3
InChIKeyJUIYEJUHJWZTDH-UHFFFAOYSA-N
XLogP4.54
TPSA51.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.70
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802663
5-chloro-7-(3-sulfanylprop-1-enyl)quinolin-8-ol
CID 169456288
3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802618
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
3-(6-chloro-4-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802783
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804044
3-(2,6-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802822
3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802943
3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802752
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
3-isoquinolin-8-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803283

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol?
The IUPAC name of 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol (CID 170804072) is 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol?
The canonical SMILES for 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol is CC1(C)OB(C(=Cc2cc(Cl)c3cccnc3c2O)CS)OC1(C)C.
What is the InChIKey of 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol?
The InChIKey is JUIYEJUHJWZTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BClNO3S/c1-17(2)18(3,4)24-19(23-17)12(10-25)8-11-9-14(20)13-6-5-7-21-15(13)16(11)22/h5-9,22,25H,10H2,1-4H3.
What are the key properties of 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol?
5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol has a molecular weight of 377.70 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol is sourced from PubChem (CID 170804072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).