2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine

C18H11ClFN3OS — CID 87100778

IUPAC2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine
SMILESCOc1cnccc1-c1cccc2cc(-c3nc(Cl)ncc3F)sc12
InChIInChI=1S/C18H11ClFN3OS/c1-24-14-9-21-6-5-11(14)12-4-2-3-10-7-15(25-17(10)12)16-13(20)8-22-18(19)23-16/h2-9H,1H3
InChIKeyQOXBRVMQZCDRLK-UHFFFAOYSA-N
MW371.82 g/mol
LogP5.22
Rot. Bonds3

About 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine

2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine (PubChem CID 87100778) has the molecular formula C18H11ClFN3OS and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine
PubChem CID87100778
Molecular FormulaC18H11ClFN3OS
Molecular Weight371.82 g/mol
Exact Mass371.03
IUPAC Name2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine
SMILESCOc1cnccc1-c1cccc2cc(-c3nc(Cl)ncc3F)sc12
InChIInChI=1S/C18H11ClFN3OS/c1-24-14-9-21-6-5-11(14)12-4-2-3-10-7-15(25-17(10)12)16-13(20)8-22-18(19)23-16/h2-9H,1H3
InChIKeyQOXBRVMQZCDRLK-UHFFFAOYSA-N
XLogP5.22
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.82
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine (CID 87100778) is 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine is COc1cnccc1-c1cccc2cc(-c3nc(Cl)ncc3F)sc12.
What is the InChIKey of 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine?
The InChIKey is QOXBRVMQZCDRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3OS/c1-24-14-9-21-6-5-11(14)12-4-2-3-10-7-15(25-17(10)12)16-13(20)8-22-18(19)23-16/h2-9H,1H3.
What are the key properties of 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine?
2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine has a molecular weight of 371.82 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[7-(3-methoxy-4-pyridinyl)-1-benzothiophen-2-yl]pyrimidine is sourced from PubChem (CID 87100778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).