[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C27H25ClN2O3S — CID 5130270

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc12
InChIInChI=1S/C27H25ClN2O3S/c1-17-23-15-25(34-26(23)30(29-17)22-13-11-21(28)12-14-22)27(32)33-16-24(31)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-15,18H,2-6,16H2,1H3
InChIKeyDCMOIGWMOHQLGL-UHFFFAOYSA-N
MW493.03 g/mol
LogP7.14
Rot. Bonds6

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 5130270) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID5130270
Molecular FormulaC27H25ClN2O3S
Molecular Weight493.03 g/mol
Exact Mass492.13
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc12
InChIInChI=1S/C27H25ClN2O3S/c1-17-23-15-25(34-26(23)30(29-17)22-13-11-21(28)12-14-22)27(32)33-16-24(31)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-15,18H,2-6,16H2,1H3
InChIKeyDCMOIGWMOHQLGL-UHFFFAOYSA-N
XLogP7.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

2-[(2S)-1-methylpiperidin-1-ium-2-yl]ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577468
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5226523
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4071835
(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2477894
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16530098
[2-(3,5-dimethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23883659
[2-(2,5-dichloroanilino)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3953992
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3660465
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3876569
(4-nitrophenyl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2410197
[2-oxo-2-(4-phenylphenyl)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23823753

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 5130270) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3ccc(C4CCCCC4)cc3)cc12.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is DCMOIGWMOHQLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O3S/c1-17-23-15-25(34-26(23)30(29-17)22-13-11-21(28)12-14-22)27(32)33-16-24(31)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-15,18H,2-6,16H2,1H3.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 493.03 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 5130270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).