methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C16H15N5O3S2 — CID 2392583

IUPACmethyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncnc3[nH]ncc23)sc2c1CCC2
InChIInChI=1S/C16H15N5O3S2/c1-24-16(23)12-8-3-2-4-10(8)26-15(12)20-11(22)6-25-14-9-5-19-21-13(9)17-7-18-14/h5,7H,2-4,6H2,1H3,(H,20,22)(H,17,18,19,21)
InChIKeyHJKLOKMWIQMIOA-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.42
Rot. Bonds5

About methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2392583) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2392583
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Namemethyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncnc3[nH]ncc23)sc2c1CCC2
InChIInChI=1S/C16H15N5O3S2/c1-24-16(23)12-8-3-2-4-10(8)26-15(12)20-11(22)6-25-14-9-5-19-21-13(9)17-7-18-14/h5,7H,2-4,6H2,1H3,(H,20,22)(H,17,18,19,21)
InChIKeyHJKLOKMWIQMIOA-UHFFFAOYSA-N
XLogP2.42
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
ethyl 6-methyl-2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3646879
ethyl 2-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2460682
ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2320258
ethyl 2-({[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1633116
methyl 2-[[2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2414461
methyl 2-[({[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 6467812
methyl 2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 1186801
methyl 2-({[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1633112
methyl 2-[[2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19484938
methyl 2-[[2-[4-(difluoromethyl)-3-methyl-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19503543
methyl 2-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 821903

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2392583) is methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ncnc3[nH]ncc23)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is HJKLOKMWIQMIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-24-16(23)12-8-3-2-4-10(8)26-15(12)20-11(22)6-25-14-9-5-19-21-13(9)17-7-18-14/h5,7H,2-4,6H2,1H3,(H,20,22)(H,17,18,19,21).
What are the key properties of methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2392583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).