[4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate

C30H31NO8S3 — CID 171395166

IUPAC[4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate
SMILES[2H]C([2H])(Oc1ccc(C(=O)c2c(-c3ccc(OS(C)(=O)=O)cc3)sc3cc(OS(C)(=O)=O)ccc23)cc1)C([2H])([2H])N1CCCCC1
InChIInChI=1S/C30H31NO8S3/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31/h6-15,20H,3-5,16-19H2,1-2H3/i18D2,19D2
InChIKeyUSNAACYIFLJJST-AUZVCRNNSA-N
MW633.80 g/mol
LogP5.34
Rot. Bonds11

About [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate

[4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate (PubChem CID 171395166) has the molecular formula C30H31NO8S3 and a molecular weight of 633.80 g/mol. Its IUPAC name is [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate
PubChem CID171395166
Molecular FormulaC30H31NO8S3
Molecular Weight633.80 g/mol
Exact Mass633.15
IUPAC Name[4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate
SMILES[2H]C([2H])(Oc1ccc(C(=O)c2c(-c3ccc(OS(C)(=O)=O)cc3)sc3cc(OS(C)(=O)=O)ccc23)cc1)C([2H])([2H])N1CCCCC1
InChIInChI=1S/C30H31NO8S3/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31/h6-15,20H,3-5,16-19H2,1-2H3/i18D2,19D2
InChIKeyUSNAACYIFLJJST-AUZVCRNNSA-N
XLogP5.34
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate with MolForge

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Related Compounds

[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;methanesulfonic acid
CID 87430017
[4-[3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-[4-(trifluoromethyl)phenyl]sulfonyloxy-1-benzothiophen-2-yl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155549933
[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
CID 19362922
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
CID 22222794
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
CID 66551061
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458

Frequently Asked Questions

What is the IUPAC name of [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate (CID 171395166) is [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate is [2H]C([2H])(Oc1ccc(C(=O)c2c(-c3ccc(OS(C)(=O)=O)cc3)sc3cc(OS(C)(=O)=O)ccc23)cc1)C([2H])([2H])N1CCCCC1.
What is the InChIKey of [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate?
The InChIKey is USNAACYIFLJJST-AUZVCRNNSA-N. The full InChI is InChI=1S/C30H31NO8S3/c1-41(33,34)38-24-12-8-22(9-13-24)30-28(26-15-14-25(20-27(26)40-30)39-42(2,35)36)29(32)21-6-10-23(11-7-21)37-19-18-31-16-4-3-5-17-31/h6-15,20H,3-5,16-19H2,1-2H3/i18D2,19D2.
What are the key properties of [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate?
[4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate has a molecular weight of 633.80 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methylsulfonyloxy-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 171395166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).