2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H29N3O3S — CID 46015826

IUPAC2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(O)Cc1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-29-12-11-26(14-17(27)13-16-7-3-2-4-8-16)15-20-24-22(28)21-18-9-5-6-10-19(18)30-23(21)25-20/h2-4,7-8,17,27H,5-6,9-15H2,1H3,(H,24,25,28)
InChIKeyGPGXTABGADARBR-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.92
Rot. Bonds9

About 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 46015826) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID46015826
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(O)Cc1ccccc1
InChIInChI=1S/C23H29N3O3S/c1-29-12-11-26(14-17(27)13-16-7-3-2-4-8-16)15-20-24-22(28)21-18-9-5-6-10-19(18)30-23(21)25-20/h2-4,7-8,17,27H,5-6,9-15H2,1H3,(H,24,25,28)
InChIKeyGPGXTABGADARBR-UHFFFAOYSA-N
XLogP2.92
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(2-hydroxy-3-phenylpropyl)-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46015871
2-[[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182471
2-[[ethyl-[(2S)-2-hydroxy-3-phenylpropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93184287
2-[[[(2S)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182287
2-[[[(2R)-2-hydroxypentyl]-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182289
10-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-(2-methoxyethyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183715
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
11-benzyl-5-[[(2-hydroxy-3-methoxypropyl)-(2-methoxyethyl)amino]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 46015697
2-[[(2-hydroxy-3-phenylmethoxypropyl)-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016121
10-[[benzyl-(3-ethoxy-2-hydroxypropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016158
2-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
2-[[[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182445

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 46015826) is 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(O)Cc1ccccc1.
What is the InChIKey of 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is GPGXTABGADARBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-29-12-11-26(14-17(27)13-16-7-3-2-4-8-16)15-20-24-22(28)21-18-9-5-6-10-19(18)30-23(21)25-20/h2-4,7-8,17,27H,5-6,9-15H2,1H3,(H,24,25,28).
What are the key properties of 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 427.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxy-3-phenylpropyl)-(2-methoxyethyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46015826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).