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

C22H25N3O3S — CID 2356459

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NC3CCCCCC3)cc12
InChIInChI=1S/C22H25N3O3S/c1-15-18-13-19(29-21(18)25(24-15)17-11-7-4-8-12-17)22(27)28-14-20(26)23-16-9-5-2-3-6-10-16/h4,7-8,11-13,16H,2-3,5-6,9-10,14H2,1H3,(H,23,26)
InChIKeyFIRYZCULUGDOBD-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.39
Rot. Bonds5

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

[2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2356459) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2356459
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NC3CCCCCC3)cc12
InChIInChI=1S/C22H25N3O3S/c1-15-18-13-19(29-21(18)25(24-15)17-11-7-4-8-12-17)22(27)28-14-20(26)23-16-9-5-2-3-6-10-16/h4,7-8,11-13,16H,2-3,5-6,9-10,14H2,1H3,(H,23,26)
InChIKeyFIRYZCULUGDOBD-UHFFFAOYSA-N
XLogP4.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2356459) is [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NC3CCCCCC3)cc12.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FIRYZCULUGDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-18-13-19(29-21(18)25(24-15)17-11-7-4-8-12-17)22(27)28-14-20(26)23-16-9-5-2-3-6-10-16/h4,7-8,11-13,16H,2-3,5-6,9-10,14H2,1H3,(H,23,26).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2356459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).