9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide

C17H11N5O4S — CID 7267866

IUPAC9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccs2)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11N5O4S/c18-14(23)12-13-16(21-15(19-12)11-2-1-5-27-11)22(17(24)20-13)8-3-4-9-10(6-8)26-7-25-9/h1-6H,7H2,(H2,18,23)(H,20,24)
InChIKeyRWQIAEGHCSROPS-UHFFFAOYSA-N
MW381.37 g/mol
LogP1.66
Rot. Bonds3

About 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide

9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide (PubChem CID 7267866) has the molecular formula C17H11N5O4S and a molecular weight of 381.37 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide
PubChem CID7267866
Molecular FormulaC17H11N5O4S
Molecular Weight381.37 g/mol
Exact Mass381.05
IUPAC Name9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccs2)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11N5O4S/c18-14(23)12-13-16(21-15(19-12)11-2-1-5-27-11)22(17(24)20-13)8-3-4-9-10(6-8)26-7-25-9/h1-6H,7H2,(H2,18,23)(H,20,24)
InChIKeyRWQIAEGHCSROPS-UHFFFAOYSA-N
XLogP1.66
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide?
The IUPAC name of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide (CID 7267866) is 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide?
The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide is NC(=O)c1nc(-c2cccs2)nc2c1[nH]c(=O)n2-c1ccc2c(c1)OCO2.
What is the InChIKey of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide?
The InChIKey is RWQIAEGHCSROPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4S/c18-14(23)12-13-16(21-15(19-12)11-2-1-5-27-11)22(17(24)20-13)8-3-4-9-10(6-8)26-7-25-9/h1-6H,7H2,(H2,18,23)(H,20,24).
What are the key properties of 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide?
9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzodioxol-5-yl)-8-oxo-2-thiophen-2-yl-7H-purine-6-carboxamide is sourced from PubChem (CID 7267866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).