4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one

C27H25BrFNO4S — CID 157121104

IUPAC4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
SMILESCCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H25BrFNO4S/c1-4-15-12-19(22(32)10-9-21(31)16-8-11-23(33-2)24(14-16)34-3)30-20(13-15)25-17-6-5-7-18(29)26(17)35-27(25)28/h5-8,11-14,22,32H,4,9-10H2,1-3H3
InChIKeyNETPKPSXSZXVOZ-UHFFFAOYSA-N
MW558.47 g/mol
LogP7.14
Rot. Bonds9

About 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one

4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one (PubChem CID 157121104) has the molecular formula C27H25BrFNO4S and a molecular weight of 558.47 g/mol. Its IUPAC name is 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one.

Molecular Properties

Compound Name4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
PubChem CID157121104
Molecular FormulaC27H25BrFNO4S
Molecular Weight558.47 g/mol
Exact Mass557.07
IUPAC Name4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
SMILESCCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C27H25BrFNO4S/c1-4-15-12-19(22(32)10-9-21(31)16-8-11-23(33-2)24(14-16)34-3)30-20(13-15)25-17-6-5-7-18(29)26(17)35-27(25)28/h5-8,11-14,22,32H,4,9-10H2,1-3H3
InChIKeyNETPKPSXSZXVOZ-UHFFFAOYSA-N
XLogP7.14
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
The IUPAC name of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one (CID 157121104) is 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one.
What is the SMILES notation for 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
The canonical SMILES for 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one is CCc1cc(-c2c(Br)sc3c(F)cccc23)nc(C(O)CCC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
The InChIKey is NETPKPSXSZXVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFNO4S/c1-4-15-12-19(22(32)10-9-21(31)16-8-11-23(33-2)24(14-16)34-3)30-20(13-15)25-17-6-5-7-18(29)26(17)35-27(25)28/h5-8,11-14,22,32H,4,9-10H2,1-3H3.
What are the key properties of 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one?
4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one has a molecular weight of 558.47 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-bromo-7-fluoro-1-benzothiophen-3-yl)-4-ethyl-2-pyridinyl]-1-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one is sourced from PubChem (CID 157121104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).