[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate

C19H17N3O3S — CID 17452390

IUPAC[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCc2sccc2C1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N3O3S/c23-18(22-8-6-17-14(11-22)7-9-26-17)12-25-19(24)16-10-15(20-21-16)13-4-2-1-3-5-13/h1-5,7,9-10H,6,8,11-12H2,(H,20,21)
InChIKeyRVRNZLPNZMCCLI-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.88
Rot. Bonds4

About [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 17452390) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID17452390
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCc2sccc2C1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H17N3O3S/c23-18(22-8-6-17-14(11-22)7-9-26-17)12-25-19(24)16-10-15(20-21-16)13-4-2-1-3-5-13/h1-5,7,9-10H,6,8,11-12H2,(H,20,21)
InChIKeyRVRNZLPNZMCCLI-UHFFFAOYSA-N
XLogP2.88
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2998731
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503751
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503838
2-((1,1-Dioxidotetrahydrothiophen-3-yl)(ethyl)amino)-2-oxoethyl 1H-indazole-3-carboxylate
CID 4011795
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2085622
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2355186
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 3254208
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 3648732
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 24686989
Methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24687951
2-((1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)amino)-2-oxoethyl 1H-indazole-3-carboxylate
CID 4618137
Ethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24686217

Frequently Asked Questions

What is the IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate (CID 17452390) is [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate is O=C(OCC(=O)N1CCc2sccc2C1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is RVRNZLPNZMCCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-18(22-8-6-17-14(11-22)7-9-26-17)12-25-19(24)16-10-15(20-21-16)13-4-2-1-3-5-13/h1-5,7,9-10H,6,8,11-12H2,(H,20,21).
What are the key properties of [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 17452390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).