ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate

C20H24N6O4S — CID 135423930

IUPACethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate
SMILESCCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C20H24N6O4S/c1-5-9-30-14-8-7-12(21-19(31)24-20(28)29-6-2)10-13(14)16-22-17-15(18(27)23-16)11(3)25-26(17)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23,27)(H2,21,24,28,31)
InChIKeyGTJIAMAJUZVCPV-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.86
Rot. Bonds6

About ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate

ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate (PubChem CID 135423930) has the molecular formula C20H24N6O4S and a molecular weight of 444.52 g/mol. Its IUPAC name is ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate
PubChem CID135423930
Molecular FormulaC20H24N6O4S
Molecular Weight444.52 g/mol
Exact Mass444.16
IUPAC Nameethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate
SMILESCCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIInChI=1S/C20H24N6O4S/c1-5-9-30-14-8-7-12(21-19(31)24-20(28)29-6-2)10-13(14)16-22-17-15(18(27)23-16)11(3)25-26(17)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23,27)(H2,21,24,28,31)
InChIKeyGTJIAMAJUZVCPV-UHFFFAOYSA-N
XLogP2.86
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate (CID 135423930) is ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate is CCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1.
What is the InChIKey of ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate?
The InChIKey is GTJIAMAJUZVCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S/c1-5-9-30-14-8-7-12(21-19(31)24-20(28)29-6-2)10-13(14)16-22-17-15(18(27)23-16)11(3)25-26(17)4/h7-8,10H,5-6,9H2,1-4H3,(H,22,23,27)(H2,21,24,28,31).
What are the key properties of ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate?
ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate has a molecular weight of 444.52 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-(1,3-dimethyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-propoxyphenyl]carbamothioyl]carbamate is sourced from PubChem (CID 135423930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).