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

About 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile (PubChem CID 153091265) has the molecular formula C28H32N6O5S and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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 Name	3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile
PubChem CID	153091265
Molecular Formula	C28H32N6O5S
Molecular Weight	564.67 g/mol
Exact Mass	564.22
IUPAC Name	3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile
SMILES	Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OCCC#N)c1ccccc1O
InChI	InChI=1S/C28H32N6O5S/c1-17(2)15-22(36)28(4,5)33-24(37)23-18(3)25(34-30-12-13-31-34)40-26(23)32(27(33)38)16-21(39-14-8-11-29)19-9-6-7-10-20(19)35/h6-7,9-10,12-13,17,21,35H,8,14-16H2,1-5H3/t21-/m0/s1
InChIKey	VPFFNHSDMOZMEI-NRFANRHFSA-N
XLogP	3.84
TPSA	145.03 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile (CID 153091265) is 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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-(2,5-dimethyl-3-oxohexan-2-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-(2,5-dimethyl-3-oxohexan-2-yl)-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]-1-(2-hydroxyphenyl)ethoxy]propanenitrile is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)n2C[C@H](OCCC#N)c1ccccc1O.

What is the InChIKey of 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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 VPFFNHSDMOZMEI-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32N6O5S/c1-17(2)15-22(36)28(4,5)33-24(37)23-18(3)25(34-30-12-13-31-34)40-26(23)32(27(33)38)16-21(39-14-8-11-29)19-9-6-7-10-20(19)35/h6-7,9-10,12-13,17,21,35H,8,14-16H2,1-5H3/t21-/m0/s1.

What are the key properties of 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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-(2,5-dimethyl-3-oxohexan-2-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 564.67 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2-[3-(2,5-dimethyl-3-oxohexan-2-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 153091265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).