N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide

C13H18N6O3S — CID 166372011

IUPACN-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide
SMILESNCC1CCS(=O)(=NC(=O)Cn2ncc3c(=O)[nH]cnc32)CC1
InChIInChI=1S/C13H18N6O3S/c14-5-9-1-3-23(22,4-2-9)18-11(20)7-19-12-10(6-17-19)13(21)16-8-15-12/h6,8-9H,1-5,7,14H2,(H,15,16,21)
InChIKeyABLWQKBVXDIUCI-UHFFFAOYSA-N
MW338.39 g/mol
LogP-0.52
Rot. Bonds3

About N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide

N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide (PubChem CID 166372011) has the molecular formula C13H18N6O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide
PubChem CID166372011
Molecular FormulaC13H18N6O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC NameN-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide
SMILESNCC1CCS(=O)(=NC(=O)Cn2ncc3c(=O)[nH]cnc32)CC1
InChIInChI=1S/C13H18N6O3S/c14-5-9-1-3-23(22,4-2-9)18-11(20)7-19-12-10(6-17-19)13(21)16-8-15-12/h6,8-9H,1-5,7,14H2,(H,15,16,21)
InChIKeyABLWQKBVXDIUCI-UHFFFAOYSA-N
XLogP-0.52
TPSA136.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide (CID 166372011) is N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide is NCC1CCS(=O)(=NC(=O)Cn2ncc3c(=O)[nH]cnc32)CC1.
What is the InChIKey of N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide?
The InChIKey is ABLWQKBVXDIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S/c14-5-9-1-3-23(22,4-2-9)18-11(20)7-19-12-10(6-17-19)13(21)16-8-15-12/h6,8-9H,1-5,7,14H2,(H,15,16,21).
What are the key properties of N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide?
N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide has a molecular weight of 338.39 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1-oxothian-1-ylidene]-2-(4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 166372011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).