[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

C38H47NO6S3 — CID 18357250

IUPAC[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCCCCCS(=O)(=O)c1ccc(-c2sc3cc(S(=O)(=O)CCCCC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C38H47NO6S3/c1-3-5-10-26-47(41,42)32-18-14-30(15-19-32)38-36(34-21-20-33(28-35(34)46-38)48(43,44)27-11-6-4-2)37(40)29-12-16-31(17-13-29)45-25-24-39-22-8-7-9-23-39/h12-21,28H,3-11,22-27H2,1-2H3
InChIKeyBUTBEWXLQVDMBT-UHFFFAOYSA-N
MW710.00 g/mol
LogP8.59
Rot. Bonds17

About [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (PubChem CID 18357250) has the molecular formula C38H47NO6S3 and a molecular weight of 710.00 g/mol. Its IUPAC name is [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
PubChem CID18357250
Molecular FormulaC38H47NO6S3
Molecular Weight710.00 g/mol
Exact Mass709.26
IUPAC Name[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
SMILESCCCCCS(=O)(=O)c1ccc(-c2sc3cc(S(=O)(=O)CCCCC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C38H47NO6S3/c1-3-5-10-26-47(41,42)32-18-14-30(15-19-32)38-36(34-21-20-33(28-35(34)46-38)48(43,44)27-11-6-4-2)37(40)29-12-16-31(17-13-29)45-25-24-39-22-8-7-9-23-39/h12-21,28H,3-11,22-27H2,1-2H3
InChIKeyBUTBEWXLQVDMBT-UHFFFAOYSA-N
XLogP8.59
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.00
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[2-(4-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] methanesulfonate
CID 20666888
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride
CID 22001278
[4-[3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-[4-(trifluoromethyl)phenyl]sulfonyloxy-1-benzothiophen-2-yl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155549933

Frequently Asked Questions

What is the IUPAC name of [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone (CID 18357250) is [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is CCCCCS(=O)(=O)c1ccc(-c2sc3cc(S(=O)(=O)CCCCC)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
The InChIKey is BUTBEWXLQVDMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO6S3/c1-3-5-10-26-47(41,42)32-18-14-30(15-19-32)38-36(34-21-20-33(28-35(34)46-38)48(43,44)27-11-6-4-2)37(40)29-12-16-31(17-13-29)45-25-24-39-22-8-7-9-23-39/h12-21,28H,3-11,22-27H2,1-2H3.
What are the key properties of [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone?
[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone has a molecular weight of 710.00 g/mol, XLogP of 8.59, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 18357250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).