ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25N5O5S2 — CID 135735900

IUPACethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nc3c(cnn3CCO)c(=O)[nH]2)sc2c1CCCC2
InChIInChI=1S/C21H25N5O5S2/c1-3-31-20(30)15-12-6-4-5-7-14(12)33-19(15)24-17(28)11(2)32-21-23-16-13(18(29)25-21)10-22-26(16)8-9-27/h10-11,27H,3-9H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyKLYHANWZJZTLRQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.35
Rot. Bonds8

About ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135735900) has the molecular formula C21H25N5O5S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID135735900
Molecular FormulaC21H25N5O5S2
Molecular Weight491.60 g/mol
Exact Mass491.13
IUPAC Nameethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Sc2nc3c(cnn3CCO)c(=O)[nH]2)sc2c1CCCC2
InChIInChI=1S/C21H25N5O5S2/c1-3-31-20(30)15-12-6-4-5-7-14(12)33-19(15)24-17(28)11(2)32-21-23-16-13(18(29)25-21)10-22-26(16)8-9-27/h10-11,27H,3-9H2,1-2H3,(H,24,28)(H,23,25,29)
InChIKeyKLYHANWZJZTLRQ-UHFFFAOYSA-N
XLogP2.35
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135735900) is ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2nc3c(cnn3CCO)c(=O)[nH]2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KLYHANWZJZTLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S2/c1-3-31-20(30)15-12-6-4-5-7-14(12)33-19(15)24-17(28)11(2)32-21-23-16-13(18(29)25-21)10-22-26(16)8-9-27/h10-11,27H,3-9H2,1-2H3,(H,24,28)(H,23,25,29).
What are the key properties of ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 491.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135735900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).