2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine

C21H13ClF2N2S — CID 87449230

IUPAC2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
SMILESFc1ccc(C2CC2)c(-c2cccc3cc(-c4nc(Cl)ncc4F)sc23)c1
InChIInChI=1S/C21H13ClF2N2S/c22-21-25-10-17(24)19(26-21)18-8-12-2-1-3-15(20(12)27-18)16-9-13(23)6-7-14(16)11-4-5-11/h1-3,6-11H,4-5H2
InChIKeyWNGMXBBMHAAEJP-UHFFFAOYSA-N
MW398.87 g/mol
LogP6.83
Rot. Bonds3

About 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine

2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine (PubChem CID 87449230) has the molecular formula C21H13ClF2N2S and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
PubChem CID87449230
Molecular FormulaC21H13ClF2N2S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
SMILESFc1ccc(C2CC2)c(-c2cccc3cc(-c4nc(Cl)ncc4F)sc23)c1
InChIInChI=1S/C21H13ClF2N2S/c22-21-25-10-17(24)19(26-21)18-8-12-2-1-3-15(20(12)27-18)16-9-13(23)6-7-14(16)11-4-5-11/h1-3,6-11H,4-5H2
InChIKeyWNGMXBBMHAAEJP-UHFFFAOYSA-N
XLogP6.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.87
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine (CID 87449230) is 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine is Fc1ccc(C2CC2)c(-c2cccc3cc(-c4nc(Cl)ncc4F)sc23)c1.
What is the InChIKey of 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
The InChIKey is WNGMXBBMHAAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2S/c22-21-25-10-17(24)19(26-21)18-8-12-2-1-3-15(20(12)27-18)16-9-13(23)6-7-14(16)11-4-5-11/h1-3,6-11H,4-5H2.
What are the key properties of 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine has a molecular weight of 398.87 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[7-(2-cyclopropyl-5-fluorophenyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 87449230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).