2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C23H22N4O3S — CID 151789083

IUPAC2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(O)cc3)c3sccc3n2)c1
InChIInChI=1S/C23H22N4O3S/c1-14(2)24-20(29)13-30-18-5-3-4-15(12-18)22-26-19-10-11-31-21(19)23(27-22)25-16-6-8-17(28)9-7-16/h3-12,14,28H,13H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyRWFWAXVARGTZPF-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.71
Rot. Bonds7

About 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 151789083) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID151789083
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(O)cc3)c3sccc3n2)c1
InChIInChI=1S/C23H22N4O3S/c1-14(2)24-20(29)13-30-18-5-3-4-15(12-18)22-26-19-10-11-31-21(19)23(27-22)25-16-6-8-17(28)9-7-16/h3-12,14,28H,13H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyRWFWAXVARGTZPF-UHFFFAOYSA-N
XLogP4.71
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclobutyl-2-[3-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 138592795
2-[3-[4-[4-(3-iminoprop-1-en-2-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 163431850
N-(2-methylbutan-2-yl)-2-[3-[4-(4-pyrazolidin-4-ylanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]acetamide
CID 155883620
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
2-[3-[6-fluoro-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 151368304
2-[3-[4-[(6-amino-3-pyridinyl)amino]-6-ethoxyquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 152605303
N-propan-2-yl-2-[3-[6-(1H-pyrazol-4-yl)quinazolin-2-yl]phenoxy]acetamide
CID 66826298
N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379387
2-[3-[4-[(2-ethyl-1,2-dihydroquinolin-6-yl)amino]-6-methylquinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123289647
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
2-[3-[4-(1H-indazol-5-ylamino)imidazo[5,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227874
N-[(2R)-butan-2-yl]-2-[3-[6-methoxy-4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]phenoxy]acetamide
CID 142464785

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 151789083) is 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(O)cc3)c3sccc3n2)c1.
What is the InChIKey of 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is RWFWAXVARGTZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14(2)24-20(29)13-30-18-5-3-4-15(12-18)22-26-19-10-11-31-21(19)23(27-22)25-16-6-8-17(28)9-7-16/h3-12,14,28H,13H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 434.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-hydroxyanilino)thieno[3,2-d]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 151789083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).