2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

C16H12N4O3S2 — CID 1171898

IUPAC2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIInChI=1S/C16H12N4O3S2/c1-9-11-7-12(14-17-18-16(23-14)24-8-13(21)22)25-15(11)20(19-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,21,22)
InChIKeyJIKPDMWMLNNJQR-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.62
Rot. Bonds5

About 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 1171898) has the molecular formula C16H12N4O3S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
PubChem CID1171898
Molecular FormulaC16H12N4O3S2
Molecular Weight372.43 g/mol
Exact Mass372.04
IUPAC Name2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
SMILESCc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12
InChIInChI=1S/C16H12N4O3S2/c1-9-11-7-12(14-17-18-16(23-14)24-8-13(21)22)25-15(11)20(19-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,21,22)
InChIKeyJIKPDMWMLNNJQR-UHFFFAOYSA-N
XLogP3.62
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid with MolForge

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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
3-methyl-1-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 802154
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
1-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
CID 1476773
1-methyl-5-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole
CID 1476777
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2998933
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
3-Methyl-1-(4-methylphenyl)thieno[2,3-c]pyrazole-5-carboxylic acid
CID 674051
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
(1,3-Dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate
CID 1312117
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2416480

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid (CID 1171898) is 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(=O)O)o3)cc12.
What is the InChIKey of 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is JIKPDMWMLNNJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S2/c1-9-11-7-12(14-17-18-16(23-14)24-8-13(21)22)25-15(11)20(19-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 372.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1171898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).