propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C16H16N2O2S — CID 765478

IUPACpropan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C)cc12
InChIInChI=1S/C16H16N2O2S/c1-10(2)20-16(19)14-9-13-11(3)17-18(15(13)21-14)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyJIYXPYADIQPNIL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.96
Rot. Bonds3

About propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 765478) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID765478
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namepropan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C)cc12
InChIInChI=1S/C16H16N2O2S/c1-10(2)20-16(19)14-9-13-11(3)17-18(15(13)21-14)12-7-5-4-6-8-12/h4-10H,1-3H3
InChIKeyJIYXPYADIQPNIL-UHFFFAOYSA-N
XLogP3.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 765478) is propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C)cc12.
What is the InChIKey of propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JIYXPYADIQPNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(2)20-16(19)14-9-13-11(3)17-18(15(13)21-14)12-7-5-4-6-8-12/h4-10H,1-3H3.
What are the key properties of propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 765478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).