[4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane

C27H33NOS — CID 142308255

IUPAC[4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane
SMILESCC.CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc4sccc4c3)CC2)n1
InChIInChI=1S/C25H27NOS.C2H6/c1-2-21-10-11-22(17-5-6-17)24(26-21)25(27)18-7-3-16(4-8-18)19-9-12-23-20(15-19)13-14-28-23;1-2/h9-18H,2-8H2,1H3;1-2H3
InChIKeyRIXBAFHGWSXERO-UHFFFAOYSA-N
MW419.63 g/mol
LogP7.92
Rot. Bonds5

About [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane

[4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane (PubChem CID 142308255) has the molecular formula C27H33NOS and a molecular weight of 419.63 g/mol. Its IUPAC name is [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane.

Molecular Properties

Compound Name[4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane
PubChem CID142308255
Molecular FormulaC27H33NOS
Molecular Weight419.63 g/mol
Exact Mass419.23
IUPAC Name[4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane
SMILESCC.CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc4sccc4c3)CC2)n1
InChIInChI=1S/C25H27NOS.C2H6/c1-2-21-10-11-22(17-5-6-17)24(26-21)25(27)18-7-3-16(4-8-18)19-9-12-23-20(15-19)13-14-28-23;1-2/h9-18H,2-8H2,1H3;1-2H3
InChIKeyRIXBAFHGWSXERO-UHFFFAOYSA-N
XLogP7.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane?
The IUPAC name of [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane (CID 142308255) is [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane.
What is the SMILES notation for [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane?
The canonical SMILES for [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane is CC.CCc1ccc(C2CC2)c(C(=O)C2CCC(c3ccc4sccc4c3)CC2)n1.
What is the InChIKey of [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane?
The InChIKey is RIXBAFHGWSXERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NOS.C2H6/c1-2-21-10-11-22(17-5-6-17)24(26-21)25(27)18-7-3-16(4-8-18)19-9-12-23-20(15-19)13-14-28-23;1-2/h9-18H,2-8H2,1H3;1-2H3.
What are the key properties of [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane?
[4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane has a molecular weight of 419.63 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzothiophen-5-yl)cyclohexyl]-(3-cyclopropyl-6-ethyl-2-pyridinyl)methanone;ethane is sourced from PubChem (CID 142308255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).