4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one

C29H33NOS — CID 22961092

IUPAC4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CC=C(c2cccc3ccsc23)CC1)c1ccccc1
InChIInChI=1S/C29H33NOS/c31-28(24-10-5-2-6-11-24)26(22-8-3-1-4-9-22)16-20-30-18-14-23(15-19-30)27-13-7-12-25-17-21-32-29(25)27/h1,3-4,7-9,12-14,17,21,24,26H,2,5-6,10-11,15-16,18-20H2
InChIKeyOKXAQORTYVZZAZ-UHFFFAOYSA-N
MW443.66 g/mol
LogP7.31
Rot. Bonds7

About 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one

4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one (PubChem CID 22961092) has the molecular formula C29H33NOS and a molecular weight of 443.66 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one
PubChem CID22961092
Molecular FormulaC29H33NOS
Molecular Weight443.66 g/mol
Exact Mass443.23
IUPAC Name4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one
SMILESO=C(C1CCCCC1)C(CCN1CC=C(c2cccc3ccsc23)CC1)c1ccccc1
InChIInChI=1S/C29H33NOS/c31-28(24-10-5-2-6-11-24)26(22-8-3-1-4-9-22)16-20-30-18-14-23(15-19-30)27-13-7-12-25-17-21-32-29(25)27/h1,3-4,7-9,12-14,17,21,24,26H,2,5-6,10-11,15-16,18-20H2
InChIKeyOKXAQORTYVZZAZ-UHFFFAOYSA-N
XLogP7.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one with MolForge

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Related Compounds

5-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylpentan-1-one;oxalic acid
CID 159048789
4-[4-(1-benzothiophen-7-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
CID 12020269
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-pyridin-2-ylbutan-1-one
CID 22961076
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)butan-1-one;oxalic acid
CID 161256722
(NE)-N-[4-[5-(1-benzothiophen-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutylidene]hydroxylamine
CID 59915415
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-methoxy-1,2-diphenylbutan-1-one;oxalic acid
CID 162312986
4-[4-(1-benzofuran-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
CID 23529270
4-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-pyridin-2-ylbutan-1-one
CID 23529265
1-cycloheptyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 15524030
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
1-cyclohexyl-3-hydroxy-2-phenylpropan-1-one
CID 171934096
4-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-methyl-2-pyridin-2-ylbutan-1-one
CID 22961065

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one?
The IUPAC name of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one (CID 22961092) is 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one.
What is the SMILES notation for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one?
The canonical SMILES for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one is O=C(C1CCCCC1)C(CCN1CC=C(c2cccc3ccsc23)CC1)c1ccccc1.
What is the InChIKey of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one?
The InChIKey is OKXAQORTYVZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NOS/c31-28(24-10-5-2-6-11-24)26(22-8-3-1-4-9-22)16-20-30-18-14-23(15-19-30)27-13-7-12-25-17-21-32-29(25)27/h1,3-4,7-9,12-14,17,21,24,26H,2,5-6,10-11,15-16,18-20H2.
What are the key properties of 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one?
4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one has a molecular weight of 443.66 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-1-cyclohexyl-2-phenylbutan-1-one is sourced from PubChem (CID 22961092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).