methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

C20H15ClN4O3S2 — CID 27422349

IUPACmethyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C20H15ClN4O3S2/c1-28-20(27)18-14(6-9-29-18)23-17(26)11-30-19-16-10-15(24-25(16)8-7-22-19)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,23,26)
InChIKeyHHBMAFDDNFSGMN-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.63
Rot. Bonds6

About methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 27422349) has the molecular formula C20H15ClN4O3S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID27422349
Molecular FormulaC20H15ClN4O3S2
Molecular Weight458.95 g/mol
Exact Mass458.03
IUPAC Namemethyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C20H15ClN4O3S2/c1-28-20(27)18-14(6-9-29-18)23-17(26)11-30-19-16-10-15(24-25(16)8-7-22-19)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,23,26)
InChIKeyHHBMAFDDNFSGMN-UHFFFAOYSA-N
XLogP4.63
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-[[2-[3-(2-chlorophenyl)pyrazin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
CID 57329013
methyl 3-[(2E)-2-[2-[7-[(7-chloroquinolin-4-yl)amino]heptylamino]-2-oxoethylidene]hydrazinyl]thiophene-2-carboxylate
CID 44393603
Methyl 3-(2-{[2-(naphthalen-1-YL)pyrazolo[1,5-A]pyrazin-4-YL]sulfanyl}acetamido)thiophene-2-carboxylate
CID 27371690
Methyl 3-(2-{[2-(4-methoxyphenyl)pyrazolo[1,5-A]pyrazin-4-YL]sulfanyl}acetamido)thiophene-2-carboxylate
CID 27443693
Ethyl 2-[({[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]thio}acetyl)amino]benzoate
CID 27651758
Methyl 2-[({[2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]thio}acetyl)amino]benzoate
CID 27371821
2-(4-Chlorophenyl)-4-[(4-fluoropyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191273
4-(4-Chlorophenyl)-2-[(4-fluoro-6-methylpyrazolo[1,5-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457965
methyl 3-{4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,3-triazol-1-yl}-2-thiophenecarboxylate
CID 1481973
methyl 3-{[(4-fluorophenyl)acetyl]amino}-6-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
CID 29086905
methyl 3-({[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]acetyl}amino)thiophene-2-carboxylate
CID 16957061
Methyl 4-[({[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanyl}acetyl)amino]benzoate
CID 27371671

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 27422349) is methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is HHBMAFDDNFSGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S2/c1-28-20(27)18-14(6-9-29-18)23-17(26)11-30-19-16-10-15(24-25(16)8-7-22-19)12-2-4-13(21)5-3-12/h2-10H,11H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 458.95 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-(4-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 27422349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).