(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C22H15ClN4O3S — CID 16527319

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12
InChIInChI=1S/C22H15ClN4O3S/c1-13-15-11-18(31-21(15)27(26-13)17-10-6-5-9-16(17)23)22(28)29-12-19-24-25-20(30-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKeyKSKWHKCRWRJHIG-UHFFFAOYSA-N
MW450.91 g/mol
LogP5.46
Rot. Bonds5

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16527319) has the molecular formula C22H15ClN4O3S and a molecular weight of 450.91 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16527319
Molecular FormulaC22H15ClN4O3S
Molecular Weight450.91 g/mol
Exact Mass450.06
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12
InChIInChI=1S/C22H15ClN4O3S/c1-13-15-11-18(31-21(15)27(26-13)17-10-6-5-9-16(17)23)22(28)29-12-19-24-25-20(30-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3
InChIKeyKSKWHKCRWRJHIG-UHFFFAOYSA-N
XLogP5.46
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527320
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 18130405
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664450
[2-oxo-2-(prop-2-enylamino)ethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527327
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43023454
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 43033333
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527324
[2-(3-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23820817
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527344
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 29242423
ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557657

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 16527319) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3nnc(-c4ccccc4)o3)cc12.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is KSKWHKCRWRJHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3S/c1-13-15-11-18(31-21(15)27(26-13)17-10-6-5-9-16(17)23)22(28)29-12-19-24-25-20(30-19)14-7-3-2-4-8-14/h2-11H,12H2,1H3.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 450.91 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).