3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde

C25H24N4O5S — CID 53209595

IUPAC3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(Cc3ccc4c(c3)OCO4)c(=O)c21
InChIInChI=1S/C25H24N4O5S/c1-4-29-23-22(15(2)27-29)26-25(35-13-18-9-17(12-30)6-7-19(18)32-3)28(24(23)31)11-16-5-8-20-21(10-16)34-14-33-20/h5-10,12H,4,11,13-14H2,1-3H3
InChIKeyXZKZJJPXZXMMRU-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.81
Rot. Bonds8

About 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde

3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde (PubChem CID 53209595) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
PubChem CID53209595
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
SMILESCCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(Cc3ccc4c(c3)OCO4)c(=O)c21
InChIInChI=1S/C25H24N4O5S/c1-4-29-23-22(15(2)27-29)26-25(35-13-18-9-17(12-30)6-7-19(18)32-3)28(24(23)31)11-16-5-8-20-21(10-16)34-14-33-20/h5-10,12H,4,11,13-14H2,1-3H3
InChIKeyXZKZJJPXZXMMRU-UHFFFAOYSA-N
XLogP3.81
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 53209590
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050489
1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050444
1-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-3-methyl-6-[(4-methylphenyl)methyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050362
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
CID 53050402
2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 53050455
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53050618
3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 19582578
N-(2,5-difluorophenyl)-2-[1-ethyl-6-[(2-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050473
2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 53050629
methyl 3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 4194908
4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
CID 79111108

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde (CID 53209595) is 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde is CCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(Cc3ccc4c(c3)OCO4)c(=O)c21.
What is the InChIKey of 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
The InChIKey is XZKZJJPXZXMMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-4-29-23-22(15(2)27-29)26-25(35-13-18-9-17(12-30)6-7-19(18)32-3)28(24(23)31)11-16-5-8-20-21(10-16)34-14-33-20/h5-10,12H,4,11,13-14H2,1-3H3.
What are the key properties of 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde?
3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde has a molecular weight of 492.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 53209595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).