3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione

C22H25N5O2S2 — CID 31456076

IUPAC3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@H]1c1cccs1)n2C
InChIInChI=1S/C22H25N5O2S2/c1-3-4-9-27-20-19(21(28)24-22(27)29)25(2)17(23-20)13-26-10-7-15-14(8-12-31-15)18(26)16-6-5-11-30-16/h5-6,8,11-12,18H,3-4,7,9-10,13H2,1-2H3,(H,24,28,29)/t18-/m0/s1
InChIKeyKFLUWKRDRHASHJ-SFHVURJKSA-N
MW455.61 g/mol
LogP3.49
Rot. Bonds6

About 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione

3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione (PubChem CID 31456076) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione
PubChem CID31456076
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@H]1c1cccs1)n2C
InChIInChI=1S/C22H25N5O2S2/c1-3-4-9-27-20-19(21(28)24-22(27)29)25(2)17(23-20)13-26-10-7-15-14(8-12-31-15)18(26)16-6-5-11-30-16/h5-6,8,11-12,18H,3-4,7,9-10,13H2,1-2H3,(H,24,28,29)/t18-/m0/s1
InChIKeyKFLUWKRDRHASHJ-SFHVURJKSA-N
XLogP3.49
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

5-butyl-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 75853568
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
CID 95789342
3-butyl-7-(furan-2-ylmethyl)-8-thiophen-2-ylpurine-2,6-dione
CID 5158545
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
3-propan-2-yl-5-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
CID 24648961
N-(butylcarbamoyl)-2-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9129482
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1,3-benzoxazole
CID 9208208
1-ethyl-N,N-dimethyl-2-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]benzimidazole-5-sulfonamide
CID 31475449

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione (CID 31456076) is 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCc3sccc3[C@H]1c1cccs1)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione?
The InChIKey is KFLUWKRDRHASHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-3-4-9-27-20-19(21(28)24-22(27)29)25(2)17(23-20)13-26-10-7-15-14(8-12-31-15)18(26)16-6-5-11-30-16/h5-6,8,11-12,18H,3-4,7,9-10,13H2,1-2H3,(H,24,28,29)/t18-/m0/s1.
What are the key properties of 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione?
3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione has a molecular weight of 455.61 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 31456076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).