[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate

C22H33N3O4S — CID 46015820

IUPAC[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C
InChIInChI=1S/C22H33N3O4S/c1-4-7-19(27)29-13-15(26)11-25(10-14(2)3)12-18-23-21(28)20-16-8-5-6-9-17(16)30-22(20)24-18/h14-15,26H,4-13H2,1-3H3,(H,23,24,28)
InChIKeySPZSUTNPZCWGOT-UHFFFAOYSA-N
MW435.59 g/mol
LogP3.03
Rot. Bonds10

About [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate

[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate (PubChem CID 46015820) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
PubChem CID46015820
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C
InChIInChI=1S/C22H33N3O4S/c1-4-7-19(27)29-13-15(26)11-25(10-14(2)3)12-18-23-21(28)20-16-8-5-6-9-17(16)30-22(20)24-18/h14-15,26H,4-13H2,1-3H3,(H,23,24,28)
InChIKeySPZSUTNPZCWGOT-UHFFFAOYSA-N
XLogP3.03
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl-propylamino]propyl] butanoate
CID 93183583
[(2R)-2-hydroxy-3-[2-morpholin-4-ylethyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate
CID 93182065
10-[[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-(2-methylpropyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016138
2-[[ethyl-(2-hydroxy-3-propan-2-yloxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016312
5-[[[2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 42843907
2-[[(2-hydroxy-3-propan-2-yloxypropyl)-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46016113
2-[[[(2R)-2-hydroxy-3-methoxypropyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183662
10-[[[(2S)-3-ethoxy-2-hydroxypropyl]-(3-methylbutyl)amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183613
10-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183580
2-[[[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]-(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93183401
2-[[2-hydroxybutyl(3-methylbutyl)amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42839066
10-[[(3-ethoxy-2-hydroxypropyl)-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 46016185

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?
The IUPAC name of [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate (CID 46015820) is [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate.
What is the SMILES notation for [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?
The canonical SMILES for [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate is CCCC(=O)OCC(O)CN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)CC(C)C.
What is the InChIKey of [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?
The InChIKey is SPZSUTNPZCWGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-4-7-19(27)29-13-15(26)11-25(10-14(2)3)12-18-23-21(28)20-16-8-5-6-9-17(16)30-22(20)24-18/h14-15,26H,4-13H2,1-3H3,(H,23,24,28).
What are the key properties of [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate?
[2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate has a molecular weight of 435.59 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-methylpropyl-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]amino]propyl] butanoate is sourced from PubChem (CID 46015820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).