quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H15N3O2S — CID 1194114

IUPACquinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc4cccnc34)cc12
InChIInChI=1S/C22H15N3O2S/c1-14-17-13-19(28-21(17)25(24-14)16-9-3-2-4-10-16)22(26)27-18-11-5-7-15-8-6-12-23-20(15)18/h2-13H,1H3
InChIKeyRMYJGDLBCZZPBK-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.16
Rot. Bonds3

About quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 1194114) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID1194114
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Namequinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc4cccnc34)cc12
InChIInChI=1S/C22H15N3O2S/c1-14-17-13-19(28-21(17)25(24-14)16-9-3-2-4-10-16)22(26)27-18-11-5-7-15-8-6-12-23-20(15)18/h2-13H,1H3
InChIKeyRMYJGDLBCZZPBK-UHFFFAOYSA-N
XLogP5.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 53034790
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
N-(benzenesulfonyl)-1-(4-fluorophenyl)-3-methyl-N-quinolin-8-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 2545581
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
(1-methylimidazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4797615
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-[4-(2-naphthalen-1-yloxyethyl)piperazin-1-yl]methanone
CID 5125693
[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

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 1194114) is quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc4cccnc34)cc12.
What is the InChIKey of quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is RMYJGDLBCZZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c1-14-17-13-19(28-21(17)25(24-14)16-9-3-2-4-10-16)22(26)27-18-11-5-7-15-8-6-12-23-20(15)18/h2-13H,1H3.
What are the key properties of quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 1194114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).