7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid

C20H19N5O2S — CID 123504854

IUPAC7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)nc2ncn(Cc3cc4ccccc4s3)c12)C1CC1
InChIInChI=1S/C20H19N5O2S/c1-11(12-6-7-12)22-18-16-17(23-19(24-18)20(26)27)21-10-25(16)9-14-8-13-4-2-3-5-15(13)28-14/h2-5,8,10-12H,6-7,9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyVUWFEBLEBSNTME-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.00
Rot. Bonds6

About 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid

7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid (PubChem CID 123504854) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid.

Molecular Properties

Compound Name7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
PubChem CID123504854
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)nc2ncn(Cc3cc4ccccc4s3)c12)C1CC1
InChIInChI=1S/C20H19N5O2S/c1-11(12-6-7-12)22-18-16-17(23-19(24-18)20(26)27)21-10-25(16)9-14-8-13-4-2-3-5-15(13)28-14/h2-5,8,10-12H,6-7,9H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyVUWFEBLEBSNTME-UHFFFAOYSA-N
XLogP4.00
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
The IUPAC name of 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid (CID 123504854) is 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid.
What is the SMILES notation for 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
The canonical SMILES for 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid is CC(Nc1nc(C(=O)O)nc2ncn(Cc3cc4ccccc4s3)c12)C1CC1.
What is the InChIKey of 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
The InChIKey is VUWFEBLEBSNTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-11(12-6-7-12)22-18-16-17(23-19(24-18)20(26)27)21-10-25(16)9-14-8-13-4-2-3-5-15(13)28-14/h2-5,8,10-12H,6-7,9H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid has a molecular weight of 393.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzothiophen-2-ylmethyl)-6-(1-cyclopropylethylamino)purine-2-carboxylic acid is sourced from PubChem (CID 123504854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).