(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C17H14ClFN4OS — CID 1246051

IUPAC(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H14ClFN4OS/c18-14-13-11(19)3-1-4-12(13)25-15(14)16(24)22-7-9-23(10-8-22)17-20-5-2-6-21-17/h1-6H,7-10H2
InChIKeyMBXOQPWLZCPSLH-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.45
Rot. Bonds2

About (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 1246051) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID1246051
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H14ClFN4OS/c18-14-13-11(19)3-1-4-12(13)25-15(14)16(24)22-7-9-23(10-8-22)17-20-5-2-6-21-17/h1-6H,7-10H2
InChIKeyMBXOQPWLZCPSLH-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 1246051) is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MBXOQPWLZCPSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c18-14-13-11(19)3-1-4-12(13)25-15(14)16(24)22-7-9-23(10-8-22)17-20-5-2-6-21-17/h1-6H,7-10H2.
What are the key properties of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 376.84 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 1246051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).