[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C31H32FNO4S — CID 19600514

IUPAC[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(OCCCN4CCCCC4)cc3)c(-c3ccc(OC)c(F)c3)sc2c1
InChIInChI=1S/C31H32FNO4S/c1-35-24-12-13-25-28(20-24)38-31(22-9-14-27(36-2)26(32)19-22)29(25)30(34)21-7-10-23(11-8-21)37-18-6-17-33-15-4-3-5-16-33/h7-14,19-20H,3-6,15-18H2,1-2H3
InChIKeyWQASJFNDYLFCLG-UHFFFAOYSA-N
MW533.67 g/mol
LogP7.21
Rot. Bonds10

About [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 19600514) has the molecular formula C31H32FNO4S and a molecular weight of 533.67 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID19600514
Molecular FormulaC31H32FNO4S
Molecular Weight533.67 g/mol
Exact Mass533.20
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESCOc1ccc2c(C(=O)c3ccc(OCCCN4CCCCC4)cc3)c(-c3ccc(OC)c(F)c3)sc2c1
InChIInChI=1S/C31H32FNO4S/c1-35-24-12-13-25-28(20-24)38-31(22-9-14-27(36-2)26(32)19-22)29(25)30(34)21-7-10-23(11-8-21)37-18-6-17-33-15-4-3-5-16-33/h7-14,19-20H,3-6,15-18H2,1-2H3
InChIKeyWQASJFNDYLFCLG-UHFFFAOYSA-N
XLogP7.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
(2-cyclohexyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 19424273
(2-cycloheptyl-6-methoxy-1-benzothiophen-3-yl)-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanone
CID 19424300
[2-(2-ethyl-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19600498
[6-ethenyl-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 19362883
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[6-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone;oxalic acid
CID 161454411
[2-(dimethylamino)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;hydrochloride
CID 67810103
[4-[(1R,2R)-2-(dimethylamino)cyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397527
[5-fluoro-6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 21182678

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 19600514) is [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is COc1ccc2c(C(=O)c3ccc(OCCCN4CCCCC4)cc3)c(-c3ccc(OC)c(F)c3)sc2c1.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is WQASJFNDYLFCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4S/c1-35-24-12-13-25-28(20-24)38-31(22-9-14-27(36-2)26(32)19-22)29(25)30(34)21-7-10-23(11-8-21)37-18-6-17-33-15-4-3-5-16-33/h7-14,19-20H,3-6,15-18H2,1-2H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
[2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 533.67 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 19600514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).