3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile

C28H31N7O5S — CID 129179335

IUPAC3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile
SMILESCCC(C)N1CC(C)(n2c(=O)c3c(C)c(-n4nccn4)sc3n(C[C@H](OCCC#N)c3ccccc3O)c2=O)C1=O
InChIInChI=1S/C28H31N7O5S/c1-5-17(2)33-16-28(4,26(33)38)34-23(37)22-18(3)24(35-30-12-13-31-35)41-25(22)32(27(34)39)15-21(40-14-8-11-29)19-9-6-7-10-20(19)36/h6-7,9-10,12-13,17,21,36H,5,8,14-16H2,1-4H3/t17?,21-,28?/m0/s1
InChIKeyDQQIHGBZUMJBIX-VXBYCZGMSA-N
MW577.67 g/mol
LogP2.85
Rot. Bonds10

About 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile

3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile (PubChem CID 129179335) has the molecular formula C28H31N7O5S and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile.

Molecular Properties

Compound Name3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile
PubChem CID129179335
Molecular FormulaC28H31N7O5S
Molecular Weight577.67 g/mol
Exact Mass577.21
IUPAC Name3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile
SMILESCCC(C)N1CC(C)(n2c(=O)c3c(C)c(-n4nccn4)sc3n(C[C@H](OCCC#N)c3ccccc3O)c2=O)C1=O
InChIInChI=1S/C28H31N7O5S/c1-5-17(2)33-16-28(4,26(33)38)34-23(37)22-18(3)24(35-30-12-13-31-35)41-25(22)32(27(34)39)15-21(40-14-8-11-29)19-9-6-7-10-20(19)36/h6-7,9-10,12-13,17,21,36H,5,8,14-16H2,1-4H3/t17?,21-,28?/m0/s1
InChIKeyDQQIHGBZUMJBIX-VXBYCZGMSA-N
XLogP2.85
TPSA148.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile?
The IUPAC name of 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile (CID 129179335) is 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile.
What is the SMILES notation for 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile?
The canonical SMILES for 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile is CCC(C)N1CC(C)(n2c(=O)c3c(C)c(-n4nccn4)sc3n(C[C@H](OCCC#N)c3ccccc3O)c2=O)C1=O.
What is the InChIKey of 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile?
The InChIKey is DQQIHGBZUMJBIX-VXBYCZGMSA-N. The full InChI is InChI=1S/C28H31N7O5S/c1-5-17(2)33-16-28(4,26(33)38)34-23(37)22-18(3)24(35-30-12-13-31-35)41-25(22)32(27(34)39)15-21(40-14-8-11-29)19-9-6-7-10-20(19)36/h6-7,9-10,12-13,17,21,36H,5,8,14-16H2,1-4H3/t17?,21-,28?/m0/s1.
What are the key properties of 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile?
3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile has a molecular weight of 577.67 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[3-(1-butan-2-yl-3-methyl-2-oxoazetidin-3-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile is sourced from PubChem (CID 129179335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).