[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C20H22ClN3O2S — CID 25296363

IUPAC[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc12
InChIInChI=1S/C20H22ClN3O2S/c1-12-9-23(10-13(2)26-12)19(25)18-8-17-14(3)22-24(20(17)27-18)11-15-4-6-16(21)7-5-15/h4-8,12-13H,9-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyOTNJPRBRFMNSHI-CHWSQXEVSA-N
MW403.94 g/mol
LogP4.36
Rot. Bonds3

About [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 25296363) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID25296363
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc12
InChIInChI=1S/C20H22ClN3O2S/c1-12-9-23(10-13(2)26-12)19(25)18-8-17-14(3)22-24(20(17)27-18)11-15-4-6-16(21)7-5-15/h4-8,12-13H,9-11H2,1-3H3/t12-,13-/m1/s1
InChIKeyOTNJPRBRFMNSHI-CHWSQXEVSA-N
XLogP4.36
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 25296363) is [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc12.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is OTNJPRBRFMNSHI-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-12-9-23(10-13(2)26-12)19(25)18-8-17-14(3)22-24(20(17)27-18)11-15-4-6-16(21)7-5-15/h4-8,12-13H,9-11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 403.94 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 25296363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).