(1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol

C19H19N3OS — CID 59899494

IUPAC(1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol
SMILESC[C@@H](O)c1nccc(N2CCc3cc(-c4ccsc4)ccc3C2)n1
InChIInChI=1S/C19H19N3OS/c1-13(23)19-20-7-4-18(21-19)22-8-5-15-10-14(2-3-16(15)11-22)17-6-9-24-12-17/h2-4,6-7,9-10,12-13,23H,5,8,11H2,1H3/t13-/m1/s1
InChIKeyFPKKLZIKSSSXQY-CYBMUJFWSA-N
MW337.45 g/mol
LogP3.82
Rot. Bonds3

About (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol

(1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol (PubChem CID 59899494) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol
PubChem CID59899494
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol
SMILESC[C@@H](O)c1nccc(N2CCc3cc(-c4ccsc4)ccc3C2)n1
InChIInChI=1S/C19H19N3OS/c1-13(23)19-20-7-4-18(21-19)22-8-5-15-10-14(2-3-16(15)11-22)17-6-9-24-12-17/h2-4,6-7,9-10,12-13,23H,5,8,11H2,1H3/t13-/m1/s1
InChIKeyFPKKLZIKSSSXQY-CYBMUJFWSA-N
XLogP3.82
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol?
The IUPAC name of (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol (CID 59899494) is (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol.
What is the SMILES notation for (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol?
The canonical SMILES for (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol is C[C@@H](O)c1nccc(N2CCc3cc(-c4ccsc4)ccc3C2)n1.
What is the InChIKey of (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol?
The InChIKey is FPKKLZIKSSSXQY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-13(23)19-20-7-4-18(21-19)22-8-5-15-10-14(2-3-16(15)11-22)17-6-9-24-12-17/h2-4,6-7,9-10,12-13,23H,5,8,11H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol?
(1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol has a molecular weight of 337.45 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(6-thiophen-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]ethanol is sourced from PubChem (CID 59899494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).