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

C28H24N2O8S3 — CID 12992494

IUPAC[4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2sc3cc(OS(C)(=O)=O)ccc3c2C(=O)c2ccc(OCCn3ccnc3)cc2)cc1
InChIInChI=1S/C28H24N2O8S3/c1-40(32,33)37-22-9-5-20(6-10-22)28-26(24-12-11-23(17-25(24)39-28)38-41(2,34)35)27(31)19-3-7-21(8-4-19)36-16-15-30-14-13-29-18-30/h3-14,17-18H,15-16H2,1-2H3
InChIKeySUIHMMGQNZOWMX-UHFFFAOYSA-N
MW612.71 g/mol
LogP4.75
Rot. Bonds11

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

[4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate (PubChem CID 12992494) has the molecular formula C28H24N2O8S3 and a molecular weight of 612.71 g/mol. Its IUPAC name is [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate
PubChem CID12992494
Molecular FormulaC28H24N2O8S3
Molecular Weight612.71 g/mol
Exact Mass612.07
IUPAC Name[4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(-c2sc3cc(OS(C)(=O)=O)ccc3c2C(=O)c2ccc(OCCn3ccnc3)cc2)cc1
InChIInChI=1S/C28H24N2O8S3/c1-40(32,33)37-22-9-5-20(6-10-22)28-26(24-12-11-23(17-25(24)39-28)38-41(2,34)35)27(31)19-3-7-21(8-4-19)36-16-15-30-14-13-29-18-30/h3-14,17-18H,15-16H2,1-2H3
InChIKeySUIHMMGQNZOWMX-UHFFFAOYSA-N
XLogP4.75
TPSA130.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Imidazol-1-yl-ethoxy)-3-methyl-benzo[b]thiophene-2-carboxylic acid
CID 13663034
(2E)-6-(2-imidazol-1-yl-1-phenylethoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 10113268
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
CID 11343168
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
CID 12992495
5-[2-(1-Imidazolyl)ethoxy]benzo[b]thiophene-2-carboxylic acid methyl ester
CID 13663016
Methyl 6-(2-imidazol-1-ylethoxy)-3-methyl-1-benzothiophene-2-carboxylate
CID 13663017
[4-[(1R,2R)-2-imidazol-1-ylcyclohexyl]oxyphenyl]-[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397563
(2E)-6-(2-imidazol-1-ylethoxy)-5-methyl-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 18626471
(2E)-6-(2-imidazol-1-ylpropoxy)-2-(thiophen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 18626508
6-[2-(1H-1-Imidazolyl)ethoxy]-7-methyl-2-[(E)-1-(2-thienyl)methylidene]-1,2,3,4-tetrahydro-1-naphthalenone
CID 18626518
(2E)-6-(2-imidazol-1-ylethoxy)-2-[(5-methylsulfanylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 18626534
[2-[4-(2-Imidazol-1-ylethoxy)phenyl]-6-methyl-1-benzothiophen-3-yl]-[3-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 20666815

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate (CID 12992494) is [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(-c2sc3cc(OS(C)(=O)=O)ccc3c2C(=O)c2ccc(OCCn3ccnc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate?
The InChIKey is SUIHMMGQNZOWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O8S3/c1-40(32,33)37-22-9-5-20(6-10-22)28-26(24-12-11-23(17-25(24)39-28)38-41(2,34)35)27(31)19-3-7-21(8-4-19)36-16-15-30-14-13-29-18-30/h3-14,17-18H,15-16H2,1-2H3.
What are the key properties of [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate?
[4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate has a molecular weight of 612.71 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2-imidazol-1-ylethoxy)benzoyl]-6-methylsulfonyloxy-1-benzothiophen-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 12992494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).