[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone

C28H33FN2O3S — CID 20666874

IUPAC[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone
SMILESCNc1sc2cc(OC)c(F)cc2c1C(=O)c1ccc(OC2CCCCC2N2CCCCC2)cc1
InChIInChI=1S/C28H33FN2O3S/c1-30-28-26(20-16-21(29)24(33-2)17-25(20)35-28)27(32)18-10-12-19(13-11-18)34-23-9-5-4-8-22(23)31-14-6-3-7-15-31/h10-13,16-17,22-23,30H,3-9,14-15H2,1-2H3
InChIKeyZLJZHJUTRJDKNI-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.50
Rot. Bonds7

About [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone

[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone (PubChem CID 20666874) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone.

Molecular Properties

Compound Name[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone
PubChem CID20666874
Molecular FormulaC28H33FN2O3S
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC Name[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone
SMILESCNc1sc2cc(OC)c(F)cc2c1C(=O)c1ccc(OC2CCCCC2N2CCCCC2)cc1
InChIInChI=1S/C28H33FN2O3S/c1-30-28-26(20-16-21(29)24(33-2)17-25(20)35-28)27(32)18-10-12-19(13-11-18)34-23-9-5-4-8-22(23)31-14-6-3-7-15-31/h10-13,16-17,22-23,30H,3-9,14-15H2,1-2H3
InChIKeyZLJZHJUTRJDKNI-UHFFFAOYSA-N
XLogP6.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?
The IUPAC name of [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone (CID 20666874) is [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone.
What is the SMILES notation for [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?
The canonical SMILES for [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone is CNc1sc2cc(OC)c(F)cc2c1C(=O)c1ccc(OC2CCCCC2N2CCCCC2)cc1.
What is the InChIKey of [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?
The InChIKey is ZLJZHJUTRJDKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-30-28-26(20-16-21(29)24(33-2)17-25(20)35-28)27(32)18-10-12-19(13-11-18)34-23-9-5-4-8-22(23)31-14-6-3-7-15-31/h10-13,16-17,22-23,30H,3-9,14-15H2,1-2H3.
What are the key properties of [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone?
[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone has a molecular weight of 496.65 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone is sourced from PubChem (CID 20666874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).