ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate

C22H20N2O4S2 — CID 2975049

IUPACethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C1CC(c2cccs2)=NN1C(=O)c1cccs1
InChIInChI=1S/C22H20N2O4S2/c1-2-27-21(25)14-28-18-8-4-3-7-15(18)17-13-16(19-9-5-11-29-19)23-24(17)22(26)20-10-6-12-30-20/h3-12,17H,2,13-14H2,1H3
InChIKeyCFJCHPSXLSPHLW-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.74
Rot. Bonds7

About ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate

ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate (PubChem CID 2975049) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
PubChem CID2975049
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Nameethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1C1CC(c2cccs2)=NN1C(=O)c1cccs1
InChIInChI=1S/C22H20N2O4S2/c1-2-27-21(25)14-28-18-8-4-3-7-15(18)17-13-16(19-9-5-11-29-19)23-24(17)22(26)20-10-6-12-30-20/h3-12,17H,2,13-14H2,1H3
InChIKeyCFJCHPSXLSPHLW-UHFFFAOYSA-N
XLogP4.74
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate (CID 2975049) is ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate is CCOC(=O)COc1ccccc1C1CC(c2cccs2)=NN1C(=O)c1cccs1.
What is the InChIKey of ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
The InChIKey is CFJCHPSXLSPHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-2-27-21(25)14-28-18-8-4-3-7-15(18)17-13-16(19-9-5-11-29-19)23-24(17)22(26)20-10-6-12-30-20/h3-12,17H,2,13-14H2,1H3.
What are the key properties of ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate?
ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate has a molecular weight of 440.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(thiophene-2-carbonyl)-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 2975049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).