[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C18H13ClN2O3S3 — CID 42984143

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1ccc(Cl)s1
InChIInChI=1S/C18H13ClN2O3S3/c19-16-6-5-15(27-16)18(23)24-10-17(22)21-12(14-4-2-8-26-14)9-11(20-21)13-3-1-7-25-13/h1-8,12H,9-10H2
InChIKeyTWMHCNWFQYLAAI-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.06
Rot. Bonds5

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 42984143) has the molecular formula C18H13ClN2O3S3 and a molecular weight of 436.97 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID42984143
Molecular FormulaC18H13ClN2O3S3
Molecular Weight436.97 g/mol
Exact Mass435.98
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1ccc(Cl)s1
InChIInChI=1S/C18H13ClN2O3S3/c19-16-6-5-15(27-16)18(23)24-10-17(22)21-12(14-4-2-8-26-14)9-11(20-21)13-3-1-7-25-13/h1-8,12H,9-10H2
InChIKeyTWMHCNWFQYLAAI-UHFFFAOYSA-N
XLogP5.06
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18267340
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522308
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 42984190
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 16524971
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548521
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502968
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 42984029
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42984310

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 42984143) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is O=C(OCC(=O)N1N=C(c2cccs2)CC1c1cccs1)c1ccc(Cl)s1.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is TWMHCNWFQYLAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3S3/c19-16-6-5-15(27-16)18(23)24-10-17(22)21-12(14-4-2-8-26-14)9-11(20-21)13-3-1-7-25-13/h1-8,12H,9-10H2.
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 436.97 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 42984143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).