5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C19H22N4O2S — CID 46017908

IUPAC5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN4CCN(C)CC4)[nH]c(=O)c23)c1
InChIInChI=1S/C19H22N4O2S/c1-22-6-8-23(9-7-22)11-16-20-18(24)17-15(12-26-19(17)21-16)13-4-3-5-14(10-13)25-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,21,24)
InChIKeySMWWWKMCYQMUPA-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.41
Rot. Bonds4

About 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46017908) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46017908
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(-c2csc3nc(CN4CCN(C)CC4)[nH]c(=O)c23)c1
InChIInChI=1S/C19H22N4O2S/c1-22-6-8-23(9-7-22)11-16-20-18(24)17-15(12-26-19(17)21-16)13-4-3-5-14(10-13)25-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,21,24)
InChIKeySMWWWKMCYQMUPA-UHFFFAOYSA-N
XLogP2.41
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 46017908) is 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1cccc(-c2csc3nc(CN4CCN(C)CC4)[nH]c(=O)c23)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SMWWWKMCYQMUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-22-6-8-23(9-7-22)11-16-20-18(24)17-15(12-26-19(17)21-16)13-4-3-5-14(10-13)25-2/h3-5,10,12H,6-9,11H2,1-2H3,(H,20,21,24).
What are the key properties of 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 370.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-[(4-methylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46017908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).