pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C18H14N4O2S2 — CID 4782545

IUPACpyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCSc3ncccn3)cc12
InChIInChI=1S/C18H14N4O2S2/c1-12-14-10-15(17(23)24-11-25-18-19-8-5-9-20-18)26-16(14)22(21-12)13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyGIVBPXXGFKIMDF-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.09
Rot. Bonds5

About pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4782545) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namepyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID4782545
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Namepyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCSc3ncccn3)cc12
InChIInChI=1S/C18H14N4O2S2/c1-12-14-10-15(17(23)24-11-25-18-19-8-5-9-20-18)26-16(14)22(21-12)13-6-3-2-4-7-13/h2-10H,11H2,1H3
InChIKeyGIVBPXXGFKIMDF-UHFFFAOYSA-N
XLogP4.09
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,3-dimethyl-4-pyridin-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 2819579
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
2-(2-pyridyl)ethyl 1-(3-fluorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 53008848
3-(Difluoromethyl)-1-pyridin-2-ylthieno[2,3-c]pyrazole-5-carboxylic acid
CID 62892069
3-(2,4-Difluorophenyl)-1-(pyrazin-2-yl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 66661384
Ethyl 3-(2,4-difluorophenyl)-1-pyrazin-2-ylthieno[3,2-d]pyrazole-5-carboxylate
CID 66661616
Ethyl 4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 141400570
Ethyl 2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole-6-carboxylate
CID 178248931
Methyl 2-pyrazolo[1,5-a]pyrimidin-3-yl-1,3-benzothiazole-6-carboxylate
CID 178255363
Pyridin-2-ylmethyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16387030
(8-Methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569313
Ethyl 4-amino-2-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 24601359

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 4782545) is pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCSc3ncccn3)cc12.
What is the InChIKey of pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is GIVBPXXGFKIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-12-14-10-15(17(23)24-11-25-18-19-8-5-9-20-18)26-16(14)22(21-12)13-6-3-2-4-7-13/h2-10H,11H2,1H3.
What are the key properties of pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-ylsulfanylmethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4782545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).