2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C24H33N3O3S — CID 46018333

IUPAC2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCC(O)CN(CCC(C)C)Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C24H33N3O3S/c1-5-8-17(28)13-27(12-11-16(2)3)14-21-25-23(29)22-19(15-31-24(22)26-21)18-9-6-7-10-20(18)30-4/h6-7,9-10,15-17,28H,5,8,11-14H2,1-4H3,(H,25,26,29)
InChIKeyNPYDZYQSRNQMPA-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.67
Rot. Bonds11

About 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 46018333) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID46018333
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCCC(O)CN(CCC(C)C)Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1
InChIInChI=1S/C24H33N3O3S/c1-5-8-17(28)13-27(12-11-16(2)3)14-21-25-23(29)22-19(15-31-24(22)26-21)18-9-6-7-10-20(18)30-4/h6-7,9-10,15-17,28H,5,8,11-14H2,1-4H3,(H,25,26,29)
InChIKeyNPYDZYQSRNQMPA-UHFFFAOYSA-N
XLogP4.67
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 46018333) is 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CCCC(O)CN(CCC(C)C)Cc1nc2scc(-c3ccccc3OC)c2c(=O)[nH]1.
What is the InChIKey of 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NPYDZYQSRNQMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-5-8-17(28)13-27(12-11-16(2)3)14-21-25-23(29)22-19(15-31-24(22)26-21)18-9-6-7-10-20(18)30-4/h6-7,9-10,15-17,28H,5,8,11-14H2,1-4H3,(H,25,26,29).
What are the key properties of 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.61 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46018333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).