1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C17H13N3O2S2 — CID 8003102

IUPAC1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCc3cscn3)cc12
InChIInChI=1S/C17H13N3O2S2/c1-11-14-7-15(17(21)22-8-12-9-23-10-18-12)24-16(14)20(19-11)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3
InChIKeyBOYTUHZNLRAURZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.21
Rot. Bonds4

About 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8003102) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8003102
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCc3cscn3)cc12
InChIInChI=1S/C17H13N3O2S2/c1-11-14-7-15(17(21)22-8-12-9-23-10-18-12)24-16(14)20(19-11)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3
InChIKeyBOYTUHZNLRAURZ-UHFFFAOYSA-N
XLogP4.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 8003102) is 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3cscn3)cc12.
What is the InChIKey of 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is BOYTUHZNLRAURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-11-14-7-15(17(21)22-8-12-9-23-10-18-12)24-16(14)20(19-11)13-5-3-2-4-6-13/h2-7,9-10H,8H2,1H3.
What are the key properties of 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8003102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).