N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide

C18H14BrFN2O2S — CID 144580213

IUPACN-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide
SMILESCCc1cc(C(=O)CNC=O)nc(-c2c(Br)sc3c(F)cccc23)c1
InChIInChI=1S/C18H14BrFN2O2S/c1-2-10-6-13(15(24)8-21-9-23)22-14(7-10)16-11-4-3-5-12(20)17(11)25-18(16)19/h3-7,9H,2,8H2,1H3,(H,21,23)
InChIKeySCXNJJMFKOJCCT-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.36
Rot. Bonds6

About N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide

N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide (PubChem CID 144580213) has the molecular formula C18H14BrFN2O2S and a molecular weight of 421.29 g/mol. Its IUPAC name is N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide
PubChem CID144580213
Molecular FormulaC18H14BrFN2O2S
Molecular Weight421.29 g/mol
Exact Mass419.99
IUPAC NameN-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide
SMILESCCc1cc(C(=O)CNC=O)nc(-c2c(Br)sc3c(F)cccc23)c1
InChIInChI=1S/C18H14BrFN2O2S/c1-2-10-6-13(15(24)8-21-9-23)22-14(7-10)16-11-4-3-5-12(20)17(11)25-18(16)19/h3-7,9H,2,8H2,1H3,(H,21,23)
InChIKeySCXNJJMFKOJCCT-UHFFFAOYSA-N
XLogP4.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide?
The IUPAC name of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide (CID 144580213) is N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide.
What is the SMILES notation for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide?
The canonical SMILES for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide is CCc1cc(C(=O)CNC=O)nc(-c2c(Br)sc3c(F)cccc23)c1.
What is the InChIKey of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide?
The InChIKey is SCXNJJMFKOJCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O2S/c1-2-10-6-13(15(24)8-21-9-23)22-14(7-10)16-11-4-3-5-12(20)17(11)25-18(16)19/h3-7,9H,2,8H2,1H3,(H,21,23).
What are the key properties of N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide?
N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide has a molecular weight of 421.29 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-2-oxoethyl]formamide is sourced from PubChem (CID 144580213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).