(2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C21H17N3O3S — CID 4803719

IUPAC(2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccccc3)cc12
InChIInChI=1S/C21H17N3O3S/c1-14-17-12-18(28-20(17)24(23-14)16-10-6-3-7-11-16)21(26)27-13-19(25)22-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,22,25)
InChIKeyCXAPAPPOKVNTMQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.19
Rot. Bonds5

About (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4803719) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID4803719
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccccc3)cc12
InChIInChI=1S/C21H17N3O3S/c1-14-17-12-18(28-20(17)24(23-14)16-10-6-3-7-11-16)21(26)27-13-19(25)22-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,22,25)
InChIKeyCXAPAPPOKVNTMQ-UHFFFAOYSA-N
XLogP4.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 4803719) is (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccccc3)cc12.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is CXAPAPPOKVNTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-14-17-12-18(28-20(17)24(23-14)16-10-6-3-7-11-16)21(26)27-13-19(25)22-15-8-4-2-5-9-15/h2-12H,13H2,1H3,(H,22,25).
What are the key properties of (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4803719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).