(1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H15N3O4S — CID 1312117

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C22H15N3O4S/c1-13-17-11-18(30-21(17)25(23-13)14-7-3-2-4-8-14)22(28)29-12-24-19(26)15-9-5-6-10-16(15)20(24)27/h2-11H,12H2,1H3
InChIKeyGBHGJJRHINQPIV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.81
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 1312117) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID1312117
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C22H15N3O4S/c1-13-17-11-18(30-21(17)25(23-13)14-7-3-2-4-8-14)22(28)29-12-24-19(26)15-9-5-6-10-16(15)20(24)27/h2-11H,12H2,1H3
InChIKeyGBHGJJRHINQPIV-UHFFFAOYSA-N
XLogP3.81
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2998933
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
[5-(3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid
CID 1171898
(2-Oxo-2-piperidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2346824
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2416480
Methyl 1,3-diphenylthieno[2,3-c]pyrazole-5-carboxylate
CID 484001
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
Cyanomethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2446326
Phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2587594
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 6388841

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 1312117) is (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCN3C(=O)c4ccccc4C3=O)cc12.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is GBHGJJRHINQPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-13-17-11-18(30-21(17)25(23-13)14-7-3-2-4-8-14)22(28)29-12-24-19(26)15-9-5-6-10-16(15)20(24)27/h2-11H,12H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 1312117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).