3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one

C31H31NO3S — CID 57134253

IUPAC3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc2c(C(=O)c3ccc(CCC(=O)N4CCCCC4)cc3)c(C3=CC=CC=CC3)sc2c1
InChIInChI=1S/C31H31NO3S/c1-35-25-16-17-26-27(21-25)36-31(24-9-5-2-3-6-10-24)29(26)30(34)23-14-11-22(12-15-23)13-18-28(33)32-19-7-4-8-20-32/h2-3,5-6,9,11-12,14-17,21H,4,7-8,10,13,18-20H2,1H3
InChIKeyDZKAKLFFBDVZGC-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.99
Rot. Bonds7

About 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one

3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 57134253) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
PubChem CID57134253
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc2c(C(=O)c3ccc(CCC(=O)N4CCCCC4)cc3)c(C3=CC=CC=CC3)sc2c1
InChIInChI=1S/C31H31NO3S/c1-35-25-16-17-26-27(21-25)36-31(24-9-5-2-3-6-10-24)29(26)30(34)23-14-11-22(12-15-23)13-18-28(33)32-19-7-4-8-20-32/h2-3,5-6,9,11-12,14-17,21H,4,7-8,10,13,18-20H2,1H3
InChIKeyDZKAKLFFBDVZGC-UHFFFAOYSA-N
XLogP6.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

4-[4-(6-methoxy-2-phenyl-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
CID 57255556
4-[4-(2-cyclohexyl-6-hydroxy-1-benzothiophene-3-carbonyl)phenyl]-1-pyrrolidin-1-ylbutan-1-one
CID 19002811
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-1-piperidin-1-ylpropan-1-one
CID 123795982
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
1-[4-[3-(3-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796689
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
(2-cyclohexyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19424273
[4-(1-ethylpiperidin-4-yl)oxyphenyl]-[6-methoxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]methanone
CID 15462162

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one (CID 57134253) is 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one is COc1ccc2c(C(=O)c3ccc(CCC(=O)N4CCCCC4)cc3)c(C3=CC=CC=CC3)sc2c1.
What is the InChIKey of 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is DZKAKLFFBDVZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-35-25-16-17-26-27(21-25)36-31(24-9-5-2-3-6-10-24)29(26)30(34)23-14-11-22(12-15-23)13-18-28(33)32-19-7-4-8-20-32/h2-3,5-6,9,11-12,14-17,21H,4,7-8,10,13,18-20H2,1H3.
What are the key properties of 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one?
3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 497.66 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-methoxy-1-benzothiophene-3-carbonyl)phenyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 57134253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).