N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine

C12H8ClN3S — CID 65453391

IUPACN-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine
SMILESClc1nccc(Nc2ccc3sccc3c2)n1
InChIInChI=1S/C12H8ClN3S/c13-12-14-5-3-11(16-12)15-9-1-2-10-8(7-9)4-6-17-10/h1-7H,(H,14,15,16)
InChIKeyRKXTYSVVXVNZDS-UHFFFAOYSA-N
MW261.74 g/mol
LogP4.09
Rot. Bonds2

About N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine

N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine (PubChem CID 65453391) has the molecular formula C12H8ClN3S and a molecular weight of 261.74 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine
PubChem CID65453391
Molecular FormulaC12H8ClN3S
Molecular Weight261.74 g/mol
Exact Mass261.01
IUPAC NameN-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine
SMILESClc1nccc(Nc2ccc3sccc3c2)n1
InChIInChI=1S/C12H8ClN3S/c13-12-14-5-3-11(16-12)15-9-1-2-10-8(7-9)4-6-17-10/h1-7H,(H,14,15,16)
InChIKeyRKXTYSVVXVNZDS-UHFFFAOYSA-N
XLogP4.09
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine?
The IUPAC name of N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine (CID 65453391) is N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine is Clc1nccc(Nc2ccc3sccc3c2)n1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine?
The InChIKey is RKXTYSVVXVNZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S/c13-12-14-5-3-11(16-12)15-9-1-2-10-8(7-9)4-6-17-10/h1-7H,(H,14,15,16).
What are the key properties of N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine?
N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine has a molecular weight of 261.74 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-2-chloropyrimidin-4-amine is sourced from PubChem (CID 65453391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).