2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H25ClN3O2S+ — CID 2577468

IUPAC2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC[C@@H]3CCCC[NH+]3C)cc12
InChIInChI=1S/C21H24ClN3O2S/c1-14-18-13-19(21(26)27-12-10-16-5-3-4-11-24(16)2)28-20(18)25(23-14)17-8-6-15(22)7-9-17/h6-9,13,16H,3-5,10-12H2,1-2H3/p+1/t16-/m0/s1
InChIKeyIVNSCENAXLPIGE-INIZCTEOSA-O
MW418.97 g/mol
LogP3.66
Rot. Bonds5

About 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2577468) has the molecular formula C21H25ClN3O2S+ and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2577468
Molecular FormulaC21H25ClN3O2S+
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Name2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC[C@@H]3CCCC[NH+]3C)cc12
InChIInChI=1S/C21H24ClN3O2S/c1-14-18-13-19(21(26)27-12-10-16-5-3-4-11-24(16)2)28-20(18)25(23-14)17-8-6-15(22)7-9-17/h6-9,13,16H,3-5,10-12H2,1-2H3/p+1/t16-/m0/s1
InChIKeyIVNSCENAXLPIGE-INIZCTEOSA-O
XLogP3.66
TPSA48.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5130270
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5152713
(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4071835
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
1-(4-chlorophenyl)-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 947337
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23992125
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 2022597

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2577468) is 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC[C@@H]3CCCC[NH+]3C)cc12.
What is the InChIKey of 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IVNSCENAXLPIGE-INIZCTEOSA-O. The full InChI is InChI=1S/C21H24ClN3O2S/c1-14-18-13-19(21(26)27-12-10-16-5-3-4-11-24(16)2)28-20(18)25(23-14)17-8-6-15(22)7-9-17/h6-9,13,16H,3-5,10-12H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 418.97 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2577468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).