10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

C19H27N3O5S — CID 176501941

IUPAC10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCCCOC(C)C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CCO)C1
InChIInChI=1S/C19H27N3O5S/c1-4-9-27-12(2)17(25)21-6-5-13-14(10-21)28-19-16(13)18(26)20(3)11-15(24)22(19)7-8-23/h12,23H,4-11H2,1-3H3
InChIKeyODSLBYDFASCGAH-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.86
Rot. Bonds6

About 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione

10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (PubChem CID 176501941) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.

Molecular Properties

Compound Name10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
PubChem CID176501941
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
SMILESCCCOC(C)C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CCO)C1
InChIInChI=1S/C19H27N3O5S/c1-4-9-27-12(2)17(25)21-6-5-13-14(10-21)28-19-16(13)18(26)20(3)11-15(24)22(19)7-8-23/h12,23H,4-11H2,1-3H3
InChIKeyODSLBYDFASCGAH-UHFFFAOYSA-N
XLogP0.86
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione with MolForge

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Related Compounds

5-(2-ethylbutanoyl)-10-(2-hydroxyethyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502628
10-(2-hydroxyethyl)-13-methyl-5-(thiophene-2-carbonyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176501869
10-(cyclopropylmethyl)-5-(2-hydroxy-3-methylbutanoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 175643933
10-(2-hydroxyethyl)-13-methyl-5-[2-(methylamino)benzoyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502582
methyl 1-(10-ethyl-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl)cyclopropane-1-carboxylate
CID 176500203
5-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507103
10-(2-methoxyethyl)-13-methyl-5-[(2S)-piperidine-2-carbonyl]-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176505927
10-ethyl-5-ethylsulfonyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176502510
5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-10-ethyl-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176504460
10-(cyclopropylmethyl)-5-(2-hydroxybenzoyl)-13-methyl-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176506892
3-[10-(cyclopropylmethyl)-13-methyl-11,14-dioxo-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-5-carbonyl]benzonitrile
CID 176501245
10-(cyclopropylmethyl)-13-methyl-5-(2-thiophen-3-ylacetyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione
CID 176507010

Frequently Asked Questions

What is the IUPAC name of 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The IUPAC name of 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione (CID 176501941) is 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione.
What is the SMILES notation for 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The canonical SMILES for 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is CCCOC(C)C(=O)N1CCc2c(sc3c2C(=O)N(C)CC(=O)N3CCO)C1.
What is the InChIKey of 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
The InChIKey is ODSLBYDFASCGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-4-9-27-12(2)17(25)21-6-5-13-14(10-21)28-19-16(13)18(26)20(3)11-15(24)22(19)7-8-23/h12,23H,4-11H2,1-3H3.
What are the key properties of 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione?
10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione has a molecular weight of 409.51 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-hydroxyethyl)-13-methyl-5-(2-propoxypropanoyl)-8-thia-5,10,13-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-11,14-dione is sourced from PubChem (CID 176501941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).