ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C22H21N5O4S2 — CID 2200463

IUPACethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)sc(C)c1C
InChIInChI=1S/C22H21N5O4S2/c1-4-31-21(30)17-12(2)13(3)33-19(17)24-16(28)11-32-22-25-18-15(10-23-26-18)20(29)27(22)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyRGOXJJOCXYEXJN-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.69
Rot. Bonds7

About ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 2200463) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID2200463
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)sc(C)c1C
InChIInChI=1S/C22H21N5O4S2/c1-4-31-21(30)17-12(2)13(3)33-19(17)24-16(28)11-32-22-25-18-15(10-23-26-18)20(29)27(22)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyRGOXJJOCXYEXJN-UHFFFAOYSA-N
XLogP3.69
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 2200463) is ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc3[nH]ncc3c(=O)n2-c2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is RGOXJJOCXYEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-4-31-21(30)17-12(2)13(3)33-19(17)24-16(28)11-32-22-25-18-15(10-23-26-18)20(29)27(22)14-8-6-5-7-9-14/h5-10H,4,11H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2200463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).