2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H31N3O3S — CID 93183651

IUPAC2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COc1ccccc1C
InChIInChI=1S/C24H31N3O3S/c1-3-12-27(13-17(28)15-30-19-10-6-4-8-16(19)2)14-21-25-23(29)22-18-9-5-7-11-20(18)31-24(22)26-21/h4,6,8,10,17,28H,3,5,7,9,11-15H2,1-2H3,(H,25,26,29)/t17-/m0/s1
InChIKeyKOVAHMUNSYSFBQ-KRWDZBQOSA-N
MW441.60 g/mol
LogP3.82
Rot. Bonds9

About 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 93183651) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID93183651
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COc1ccccc1C
InChIInChI=1S/C24H31N3O3S/c1-3-12-27(13-17(28)15-30-19-10-6-4-8-16(19)2)14-21-25-23(29)22-18-9-5-7-11-20(18)31-24(22)26-21/h4,6,8,10,17,28H,3,5,7,9,11-15H2,1-2H3,(H,25,26,29)/t17-/m0/s1
InChIKeyKOVAHMUNSYSFBQ-KRWDZBQOSA-N
XLogP3.82
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

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
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
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
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
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-[[benzyl-[(2R)-2-hydroxy-3-phenoxypropyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 93182516
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
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
10-[[[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-propylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 93183823
[(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 93183651) is 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COc1ccccc1C.
What is the InChIKey of 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KOVAHMUNSYSFBQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-12-27(13-17(28)15-30-19-10-6-4-8-16(19)2)14-21-25-23(29)22-18-9-5-7-11-20(18)31-24(22)26-21/h4,6,8,10,17,28H,3,5,7,9,11-15H2,1-2H3,(H,25,26,29)/t17-/m0/s1.
What are the key properties of 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 441.60 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-propylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 93183651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).