[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate

C30H27ClF3NO5S2 — CID 19362922

IUPAC[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
SMILESCc1cc(-c2sc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)ccc1Cl
InChIInChI=1S/C30H27ClF3NO5S2/c1-19-17-21(7-12-25(19)31)29-27(24-11-10-23(18-26(24)41-29)40-42(37,38)30(32,33)34)28(36)20-5-8-22(9-6-20)39-16-15-35-13-3-2-4-14-35/h5-12,17-18H,2-4,13-16H2,1H3
InChIKeyANYCNVFDVAZQOO-UHFFFAOYSA-N
MW638.13 g/mol
LogP7.85
Rot. Bonds9

About [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate

[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate (PubChem CID 19362922) has the molecular formula C30H27ClF3NO5S2 and a molecular weight of 638.13 g/mol. Its IUPAC name is [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
PubChem CID19362922
Molecular FormulaC30H27ClF3NO5S2
Molecular Weight638.13 g/mol
Exact Mass637.10
IUPAC Name[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
SMILESCc1cc(-c2sc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)ccc1Cl
InChIInChI=1S/C30H27ClF3NO5S2/c1-19-17-21(7-12-25(19)31)29-27(24-11-10-23(18-26(24)41-29)40-42(37,38)30(32,33)34)28(36)20-5-8-22(9-6-20)39-16-15-35-13-3-2-4-14-35/h5-12,17-18H,2-4,13-16H2,1H3
InChIKeyANYCNVFDVAZQOO-UHFFFAOYSA-N
XLogP7.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.13
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] methanesulfonate
CID 20666888
[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
CID 19362909
[4-[3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-[4-(trifluoromethyl)phenyl]sulfonyloxy-1-benzothiophen-2-yl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155549933
[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
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
[6-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10794840
[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
CID 22222794
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 [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate (CID 19362922) is [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate is Cc1cc(-c2sc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)ccc1Cl.
What is the InChIKey of [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?
The InChIKey is ANYCNVFDVAZQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3NO5S2/c1-19-17-21(7-12-25(19)31)29-27(24-11-10-23(18-26(24)41-29)40-42(37,38)30(32,33)34)28(36)20-5-8-22(9-6-20)39-16-15-35-13-3-2-4-14-35/h5-12,17-18H,2-4,13-16H2,1H3.
What are the key properties of [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate?
[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate has a molecular weight of 638.13 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 19362922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).