3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C23H30N4O2S2 — CID 10504100

IUPAC3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIInChI=1S/C23H30N4O2S2/c1-15-16(2)31-21-20(15)22(28)27(24)23(25-21)30-14-6-11-26-12-9-17(10-13-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,17H,6,9-14,24H2,1-3H3
InChIKeyYMNMPQRISIFNCA-UHFFFAOYSA-N
MW458.65 g/mol
LogP4.16
Rot. Bonds7

About 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 10504100) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID10504100
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIInChI=1S/C23H30N4O2S2/c1-15-16(2)31-21-20(15)22(28)27(24)23(25-21)30-14-6-11-26-12-9-17(10-13-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,17H,6,9-14,24H2,1-3H3
InChIKeyYMNMPQRISIFNCA-UHFFFAOYSA-N
XLogP4.16
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9981671
5-(4-Methoxy-phenyl)-3-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 709188
3-Allyl-5-(4-methoxy-phenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 709192
3-benzyl-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 2077545
[3-(3-Fluoro-phenyl)-5-(2-methoxy-phenyl)-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl]-acetic acid hydrazide
CID 44391423
3-Amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10576879
2-(2-Methoxyethylsulfanyl)-3-[(3-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-one
CID 44527239
4-[2-(2,5-Dimethoxyphenyl)ethyl]-11-(2-methylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155520244
4-[2-(2,5-Dimethoxyphenyl)ethyl]-11-propanoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155521709
4-[2-(2-methoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155524156
4-[2-(2,5-dimethoxyphenyl)ethyl]-N,N-dimethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-sulfonamide
CID 155526703
4-[2-(2,5-Dimethoxyphenyl)ethyl]-11-(2,2-dimethylpropanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 155538262

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 10504100) is 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1C1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1.
What is the InChIKey of 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YMNMPQRISIFNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-15-16(2)31-21-20(15)22(28)27(24)23(25-21)30-14-6-11-26-12-9-17(10-13-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,17H,6,9-14,24H2,1-3H3.
What are the key properties of 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 458.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10504100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).