3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione

C19H25N5O2S — CID 46690218

IUPAC3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3C1)n2CC
InChIInChI=1S/C19H25N5O2S/c1-3-5-8-24-17-16(18(25)21-19(24)26)23(4-2)15(20-17)12-22-9-6-14-13(11-22)7-10-27-14/h7,10H,3-6,8-9,11-12H2,1-2H3,(H,21,25,26)
InChIKeyZUHXHXKEHHTTLH-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.33
Rot. Bonds6

About 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione

3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione (PubChem CID 46690218) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
PubChem CID46690218
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3C1)n2CC
InChIInChI=1S/C19H25N5O2S/c1-3-5-8-24-17-16(18(25)21-19(24)26)23(4-2)15(20-17)12-22-9-6-14-13(11-22)7-10-27-14/h7,10H,3-6,8-9,11-12H2,1-2H3,(H,21,25,26)
InChIKeyZUHXHXKEHHTTLH-UHFFFAOYSA-N
XLogP2.33
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione (CID 46690218) is 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3C1)n2CC.
What is the InChIKey of 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione?
The InChIKey is ZUHXHXKEHHTTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-3-5-8-24-17-16(18(25)21-19(24)26)23(4-2)15(20-17)12-22-9-6-14-13(11-22)7-10-27-14/h7,10H,3-6,8-9,11-12H2,1-2H3,(H,21,25,26).
What are the key properties of 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione?
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione has a molecular weight of 387.51 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione is sourced from PubChem (CID 46690218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).