1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol

C17H16ClN3OS — CID 133419861

IUPAC1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol
SMILESOC(CNc1cc(Cl)nc(C2CC2)n1)c1cc2ccccc2s1
InChIInChI=1S/C17H16ClN3OS/c18-15-8-16(21-17(20-15)10-5-6-10)19-9-12(22)14-7-11-3-1-2-4-13(11)23-14/h1-4,7-8,10,12,22H,5-6,9H2,(H,19,20,21)
InChIKeyXEPPSLXKWGXCHM-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.37
Rot. Bonds5

About 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol

1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol (PubChem CID 133419861) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol
PubChem CID133419861
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol
SMILESOC(CNc1cc(Cl)nc(C2CC2)n1)c1cc2ccccc2s1
InChIInChI=1S/C17H16ClN3OS/c18-15-8-16(21-17(20-15)10-5-6-10)19-9-12(22)14-7-11-3-1-2-4-13(11)23-14/h1-4,7-8,10,12,22H,5-6,9H2,(H,19,20,21)
InChIKeyXEPPSLXKWGXCHM-UHFFFAOYSA-N
XLogP4.37
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-cyclopropyl-N-(2,2-dicyclopropylethyl)pyrimidin-4-amine
CID 80951077
N-[2-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133431855
3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]methyl]pentan-1-ol
CID 80951466
1-(1-benzothiophen-2-yl)-2-cyclobutylethanol
CID 115802429
1-(1-benzothiophen-2-yl)-3-methylbutan-1-ol
CID 114976256
N-[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]-1-cyclopropylpyrrole-2-carboxamide
CID 110007533
1-(1-benzothiophen-2-yl)-2-[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]ethanol
CID 133419863
3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]propan-1-ol
CID 80953184
(1R)-1-(1-benzothiophen-2-yl)propan-1-ol
CID 171099380
1-(1-benzothiophen-2-yl)-2-bromoethanol
CID 130171136
1-(1-benzothiophen-2-yl)-3-cyclopentylpropan-1-ol
CID 143223012
(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoic acid
CID 102424617

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol?
The IUPAC name of 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol (CID 133419861) is 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol?
The canonical SMILES for 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol is OC(CNc1cc(Cl)nc(C2CC2)n1)c1cc2ccccc2s1.
What is the InChIKey of 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol?
The InChIKey is XEPPSLXKWGXCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-15-8-16(21-17(20-15)10-5-6-10)19-9-12(22)14-7-11-3-1-2-4-13(11)23-14/h1-4,7-8,10,12,22H,5-6,9H2,(H,19,20,21).
What are the key properties of 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol?
1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol has a molecular weight of 345.86 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-yl)-2-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]ethanol is sourced from PubChem (CID 133419861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).