3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C22H27N5O3S — CID 167209120

IUPAC3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILES[H]/N=C/C=N\Nc1sc2c(c1C)c(=O)n(C(C)(C)C)c(=O)n2CCc1ccccc1OC
InChIInChI=1S/C22H27N5O3S/c1-14-17-19(28)27(22(2,3)4)21(29)26(20(17)31-18(14)25-24-12-11-23)13-10-15-8-6-7-9-16(15)30-5/h6-9,11-12,23,25H,10,13H2,1-5H3/b23-11+,24-12-
InChIKeyWABIYAUZKYIORO-KPOZEHODSA-N
MW441.56 g/mol
LogP3.59
Rot. Bonds7

About 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione

3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 167209120) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID167209120
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILES[H]/N=C/C=N\Nc1sc2c(c1C)c(=O)n(C(C)(C)C)c(=O)n2CCc1ccccc1OC
InChIInChI=1S/C22H27N5O3S/c1-14-17-19(28)27(22(2,3)4)21(29)26(20(17)31-18(14)25-24-12-11-23)13-10-15-8-6-7-9-16(15)30-5/h6-9,11-12,23,25H,10,13H2,1-5H3/b23-11+,24-12-
InChIKeyWABIYAUZKYIORO-KPOZEHODSA-N
XLogP3.59
TPSA101.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide
CID 145319849
3-tert-butyl-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 129177238
ethyl 3-[1-(ethylamino)-2-methyl-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;propan-2-ol
CID 145319597
3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134570065
3-hydroxypropanenitrile;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 145319356
2-[6-(ethylcarbamoyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 134570005
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 145319631
2-[1-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 145319445
N-ethyl-2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol
CID 145319427
2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;molecular hydrogen;propan-2-ol
CID 145319664
ethyl 3-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate
CID 145320051
1-[2-(2-methoxyphenyl)ethyl]-5-methyl-3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 145304176

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 167209120) is 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is [H]/N=C/C=N\Nc1sc2c(c1C)c(=O)n(C(C)(C)C)c(=O)n2CCc1ccccc1OC.
What is the InChIKey of 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WABIYAUZKYIORO-KPOZEHODSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-17-19(28)27(22(2,3)4)21(29)26(20(17)31-18(14)25-24-12-11-23)13-10-15-8-6-7-9-16(15)30-5/h6-9,11-12,23,25H,10,13H2,1-5H3/b23-11+,24-12-.
What are the key properties of 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 441.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-1-[2-(2-methoxyphenyl)ethyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167209120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).