methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H19N5O3S2 — CID 16507605

IUPACmethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCC2
InChIInChI=1S/C22H19N5O3S2/c1-30-22(29)18-14-8-5-9-16(14)32-21(18)26-17(28)11-31-20-15-10-25-27(19(15)23-12-24-20)13-6-3-2-4-7-13/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,26,28)
InChIKeyUOWHRWCQVRXGSS-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 16507605) has the molecular formula C22H19N5O3S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID16507605
Molecular FormulaC22H19N5O3S2
Molecular Weight465.56 g/mol
Exact Mass465.09
IUPAC Namemethyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCC2
InChIInChI=1S/C22H19N5O3S2/c1-30-22(29)18-14-8-5-9-16(14)32-21(18)26-17(28)11-31-20-15-10-25-27(19(15)23-12-24-20)13-6-3-2-4-7-13/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,26,28)
InChIKeyUOWHRWCQVRXGSS-UHFFFAOYSA-N
XLogP3.88
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-[[2-[1-(4-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3193817
ethyl 2-[[2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19617167
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507574
N-(4-chloro-2-methylphenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 3810099
N-(2,6-difluorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 16507697
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2369821
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19727768
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
methyl 2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2214165
methyl 2-[[2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17302991
methyl 2-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2069858

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 16507605) is methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is UOWHRWCQVRXGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S2/c1-30-22(29)18-14-8-5-9-16(14)32-21(18)26-17(28)11-31-20-15-10-25-27(19(15)23-12-24-20)13-6-3-2-4-7-13/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,26,28).
What are the key properties of methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 16507605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).