9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide

C16H17N5O2S — CID 126468203

IUPAC9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccsc2)nc2c1[nH]c(=O)n2C1CCCCC1
InChIInChI=1S/C16H17N5O2S/c17-13(22)11-12-15(20-14(18-11)9-6-7-24-8-9)21(16(23)19-12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,17,22)(H,19,23)
InChIKeyDJNGAYZNJIFDLI-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.45
Rot. Bonds3

About 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide

9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide (PubChem CID 126468203) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide
PubChem CID126468203
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2ccsc2)nc2c1[nH]c(=O)n2C1CCCCC1
InChIInChI=1S/C16H17N5O2S/c17-13(22)11-12-15(20-14(18-11)9-6-7-24-8-9)21(16(23)19-12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,17,22)(H,19,23)
InChIKeyDJNGAYZNJIFDLI-UHFFFAOYSA-N
XLogP2.45
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide?
The IUPAC name of 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide (CID 126468203) is 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide.
What is the SMILES notation for 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide?
The canonical SMILES for 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide is NC(=O)c1nc(-c2ccsc2)nc2c1[nH]c(=O)n2C1CCCCC1.
What is the InChIKey of 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide?
The InChIKey is DJNGAYZNJIFDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c17-13(22)11-12-15(20-14(18-11)9-6-7-24-8-9)21(16(23)19-12)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,17,22)(H,19,23).
What are the key properties of 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide?
9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-8-oxo-2-thiophen-3-yl-7H-purine-6-carboxamide is sourced from PubChem (CID 126468203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).