(3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol

C15H12ClNOS — CID 103407962

IUPAC(3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol
SMILESCc1csc(C(O)c2cccc3cnccc23)c1Cl
InChIInChI=1S/C15H12ClNOS/c1-9-8-19-15(13(9)16)14(18)12-4-2-3-10-7-17-6-5-11(10)12/h2-8,14,18H,1H3
InChIKeyVLGZMXPQZYWCCW-UHFFFAOYSA-N
MW289.79 g/mol
LogP4.34
Rot. Bonds2

About (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol

(3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol (PubChem CID 103407962) has the molecular formula C15H12ClNOS and a molecular weight of 289.79 g/mol. Its IUPAC name is (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol.

Molecular Properties

Compound Name(3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol
PubChem CID103407962
Molecular FormulaC15H12ClNOS
Molecular Weight289.79 g/mol
Exact Mass289.03
IUPAC Name(3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol
SMILESCc1csc(C(O)c2cccc3cnccc23)c1Cl
InChIInChI=1S/C15H12ClNOS/c1-9-8-19-15(13(9)16)14(18)12-4-2-3-10-7-17-6-5-11(10)12/h2-8,14,18H,1H3
InChIKeyVLGZMXPQZYWCCW-UHFFFAOYSA-N
XLogP4.34
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)-isoquinolin-5-ylmethanol
CID 62813520
(2,3-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894530
[(3-chloro-4-methylthiophen-2-yl)-isoquinolin-4-ylmethyl]hydrazine
CID 103408597
(2-chloro-4-methylphenyl)-isoquinolin-5-ylmethanol
CID 106859204
(2,4-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894893
(3,5-dimethylphenyl)-isoquinolin-5-ylmethanol
CID 63894563
(1,5-dimethylpyrazol-4-yl)-isoquinolin-5-ylmethanol
CID 79584102
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372
(2-iodophenyl)-isoquinolin-5-ylmethanol
CID 115794969
isoquinolin-5-yl-(3-methylphenyl)methanol
CID 62813349
(5-fluoro-2-methylphenyl)-isoquinolin-5-ylmethanol
CID 62813674

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol?
The IUPAC name of (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol (CID 103407962) is (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol.
What is the SMILES notation for (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol?
The canonical SMILES for (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol is Cc1csc(C(O)c2cccc3cnccc23)c1Cl.
What is the InChIKey of (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol?
The InChIKey is VLGZMXPQZYWCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNOS/c1-9-8-19-15(13(9)16)14(18)12-4-2-3-10-7-17-6-5-11(10)12/h2-8,14,18H,1H3.
What are the key properties of (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol?
(3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol has a molecular weight of 289.79 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylthiophen-2-yl)-isoquinolin-5-ylmethanol is sourced from PubChem (CID 103407962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).