2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine

C19H13ClFN3OS — CID 86640258

IUPAC2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
SMILESCCOc1cnccc1-c1cccc2cc(-c3nc(Cl)ncc3F)sc12
InChIInChI=1S/C19H13ClFN3OS/c1-2-25-15-10-22-7-6-12(15)13-5-3-4-11-8-16(26-18(11)13)17-14(21)9-23-19(20)24-17/h3-10H,2H2,1H3
InChIKeyWYDWNAIKLCKNGH-UHFFFAOYSA-N
MW385.85 g/mol
LogP5.61
Rot. Bonds4

About 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine

2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine (PubChem CID 86640258) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
PubChem CID86640258
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine
SMILESCCOc1cnccc1-c1cccc2cc(-c3nc(Cl)ncc3F)sc12
InChIInChI=1S/C19H13ClFN3OS/c1-2-25-15-10-22-7-6-12(15)13-5-3-4-11-8-16(26-18(11)13)17-14(21)9-23-19(20)24-17/h3-10H,2H2,1H3
InChIKeyWYDWNAIKLCKNGH-UHFFFAOYSA-N
XLogP5.61
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
The IUPAC name of 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine (CID 86640258) is 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine is CCOc1cnccc1-c1cccc2cc(-c3nc(Cl)ncc3F)sc12.
What is the InChIKey of 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
The InChIKey is WYDWNAIKLCKNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c1-2-25-15-10-22-7-6-12(15)13-5-3-4-11-8-16(26-18(11)13)17-14(21)9-23-19(20)24-17/h3-10H,2H2,1H3.
What are the key properties of 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine?
2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine has a molecular weight of 385.85 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[7-(3-ethoxy-4-pyridinyl)-1-benzothiophen-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 86640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).