3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

C22H29N5O2S2 — CID 10072920

IUPAC3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1
InChIInChI=1S/C22H29N5O2S2/c1-3-16-15-17-20(31-16)24-22(27(23)21(17)28)30-14-6-9-25-10-12-26(13-11-25)18-7-4-5-8-19(18)29-2/h4-5,7-8,15H,3,6,9-14,23H2,1-2H3
InChIKeyZKSNRSLGDJZVND-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.05
Rot. Bonds8

About 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one

3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 10072920) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID10072920
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1
InChIInChI=1S/C22H29N5O2S2/c1-3-16-15-17-20(31-16)24-22(27(23)21(17)28)30-14-6-9-25-10-12-26(13-11-25)18-7-4-5-8-19(18)29-2/h4-5,7-8,15H,3,6,9-14,23H2,1-2H3
InChIKeyZKSNRSLGDJZVND-UHFFFAOYSA-N
XLogP3.05
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.05
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-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9981671
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-thieno[2,3-d]pyrimidin-4-one
CID 10646351
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-quinazolin-4-one
CID 10717287
2-({3-[2-(dimethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(2-methoxyphenyl)acetamide
CID 16189411
N-(2-methoxy-5-methylphenyl)-2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989903
3-(2-Methoxy-phenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1082771
2-(ethylsulfanyl)-3-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1420720
3-(4-methoxyphenyl)-7-methyl-2-(propylsulfanyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1561558
2-(ethylsulfanyl)-3-(4-methoxyphenyl)-7-propyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
CID 1915133
2-{[4-(2-Methoxyphenyl)piperazino]carbonyl}-9-methyl-4H-pyrido[1,2-A]thieno[2,3-D]pyrimidin-4-one
CID 2158489

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one (CID 10072920) is 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(N)c(SCCCN3CCN(c4ccccc4OC)CC3)nc2s1.
What is the InChIKey of 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZKSNRSLGDJZVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-3-16-15-17-20(31-16)24-22(27(23)21(17)28)30-14-6-9-25-10-12-26(13-11-25)18-7-4-5-8-19(18)29-2/h4-5,7-8,15H,3,6,9-14,23H2,1-2H3.
What are the key properties of 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one?
3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 459.64 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-ethyl-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10072920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).