3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C20H25N5O2S2 — CID 10646351

IUPAC3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sccc3c(=O)n2N)CC1
InChIInChI=1S/C20H25N5O2S2/c1-27-17-6-3-2-5-16(17)24-11-9-23(10-12-24)8-4-13-29-20-22-18-15(7-14-28-18)19(26)25(20)21/h2-3,5-7,14H,4,8-13,21H2,1H3
InChIKeyLFKLURDJIIFJJW-UHFFFAOYSA-N
MW431.59 g/mol
LogP2.48
Rot. Bonds7

About 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 10646351) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID10646351
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sccc3c(=O)n2N)CC1
InChIInChI=1S/C20H25N5O2S2/c1-27-17-6-3-2-5-16(17)24-11-9-23(10-12-24)8-4-13-29-20-22-18-15(7-14-28-18)19(26)25(20)21/h2-3,5-7,14H,4,8-13,21H2,1H3
InChIKeyLFKLURDJIIFJJW-UHFFFAOYSA-N
XLogP2.48
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 9872238
3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 13911290
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
3-Amino-6-ethyl-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10072920
11-Amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 10073508
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-quinazolin-4-one
CID 10717287
3-(4-(2-Methoxyphenyl)piperazin-1-yl)-1-(thiophen-3-yl)propan-1-one
CID 10616442
N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989903
2-{[4-(2-Methoxyphenyl)piperazino]carbonyl}-9-methyl-4H-pyrido[1,2-A]thieno[2,3-D]pyrimidin-4-one
CID 2158489
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 6491567
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
11-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 10623653

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 10646351) is 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(CCCSc2nc3sccc3c(=O)n2N)CC1.
What is the InChIKey of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LFKLURDJIIFJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-27-17-6-3-2-5-16(17)24-11-9-23(10-12-24)8-4-13-29-20-22-18-15(7-14-28-18)19(26)25(20)21/h2-3,5-7,14H,4,8-13,21H2,1H3.
What are the key properties of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 431.59 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10646351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).