(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate

C16H14N6O2S — CID 18145271

IUPAC(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCc3nnnn3-c3ccccc3)cc12
InChIInChI=1S/C16H14N6O2S/c1-10-12-8-13(25-15(12)21(2)18-10)16(23)24-9-14-17-19-20-22(14)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyOODYSCVKRQSNIJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.28
Rot. Bonds4

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

(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 18145271) has the molecular formula C16H14N6O2S and a molecular weight of 354.40 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID18145271
Molecular FormulaC16H14N6O2S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(C)c2sc(C(=O)OCc3nnnn3-c3ccccc3)cc12
InChIInChI=1S/C16H14N6O2S/c1-10-12-8-13(25-15(12)21(2)18-10)16(23)24-9-14-17-19-20-22(14)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyOODYSCVKRQSNIJ-UHFFFAOYSA-N
XLogP2.28
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(1-phenyltetrazol-5-yl)methyl 5-methyl-4-propylthiophene-2-carboxylate
CID 18199317
(1-methylimidazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4797615
(1-phenyltetrazol-5-yl)methyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 24501181
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 17456492
(2-phenyl-1,3-oxazol-4-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 16604239
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
(2-methoxycarbonylfuran-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 18169960

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate (CID 18145271) is (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(C)c2sc(C(=O)OCc3nnnn3-c3ccccc3)cc12.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is OODYSCVKRQSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2S/c1-10-12-8-13(25-15(12)21(2)18-10)16(23)24-9-14-17-19-20-22(14)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate?
(1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 18145271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).