2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C29H27N3O3S — CID 42839724

IUPAC2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1csc2nc(CN(Cc3ccccc3)CC(O)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C29H27N3O3S/c1-35-25-15-9-8-14-22(25)23-19-36-29-27(23)28(34)30-26(31-29)18-32(16-20-10-4-2-5-11-20)17-24(33)21-12-6-3-7-13-21/h2-15,19,24,33H,16-18H2,1H3,(H,30,31,34)
InChIKeyPDVCHZRPGONTHV-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.40
Rot. Bonds9

About 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42839724) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42839724
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1-c1csc2nc(CN(Cc3ccccc3)CC(O)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C29H27N3O3S/c1-35-25-15-9-8-14-22(25)23-19-36-29-27(23)28(34)30-26(31-29)18-32(16-20-10-4-2-5-11-20)17-24(33)21-12-6-3-7-13-21/h2-15,19,24,33H,16-18H2,1H3,(H,30,31,34)
InChIKeyPDVCHZRPGONTHV-UHFFFAOYSA-N
XLogP5.40
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-(2-methylpropyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195356
2-[[2-hydroxypentyl(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018333
2-[[[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195385
2-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018330
2-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195392
2-[[benzyl-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195963
2-[[benzyl-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]methyl]-5-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93194892
2-[[[3-(4-chlorophenoxy)-2-hydroxypropyl]-ethylamino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839884
2-[[cyclopropyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 93195696
2-[[(2-hydroxy-3-prop-2-enoxypropyl)-(3-methylbutyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839894
5-(4-chlorophenyl)-2-[[(2-hydroxy-2-phenylethyl)-(3-methylbutyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42839587
2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5-(4-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 46018232

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 42839724) is 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccccc1-c1csc2nc(CN(Cc3ccccc3)CC(O)c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PDVCHZRPGONTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-35-25-15-9-8-14-22(25)23-19-36-29-27(23)28(34)30-26(31-29)18-32(16-20-10-4-2-5-11-20)17-24(33)21-12-6-3-7-13-21/h2-15,19,24,33H,16-18H2,1H3,(H,30,31,34).
What are the key properties of 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-(2-hydroxy-2-phenylethyl)amino]methyl]-5-(2-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42839724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).