methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate

C23H21N5O3S — CID 118139146

IUPACmethyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C23H21N5O3S/c1-31-23(30)20(27-22(29)18-10-15-4-2-3-5-17(15)32-18)14-8-6-13(7-9-14)19-16-11-26-28-21(16)25-12-24-19/h6-12,20H,2-5H2,1H3,(H,27,29)(H,24,25,26,28)
InChIKeyQPRBBALDADFKKJ-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate

methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate (PubChem CID 118139146) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate
PubChem CID118139146
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namemethyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate
SMILESCOC(=O)C(NC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C23H21N5O3S/c1-31-23(30)20(27-22(29)18-10-15-4-2-3-5-17(15)32-18)14-8-6-13(7-9-14)19-16-11-26-28-21(16)25-12-24-19/h6-12,20H,2-5H2,1H3,(H,27,29)(H,24,25,26,28)
InChIKeyQPRBBALDADFKKJ-UHFFFAOYSA-N
XLogP3.60
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate
CID 160817263
azane;methyl 4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanoate;4-oxo-2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-4-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide;hydrate
CID 160817262
N-[(1S)-6-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118138979
N-[1-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
CID 118139051
N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 17329679
N-[1-[2-methyl-4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)phenyl]ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 118139212
N-[(1R)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40551890
N-(4-methyl-1H-pyrazol-5-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 115629881
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 123380838
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate?
The IUPAC name of methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate (CID 118139146) is methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate.
What is the SMILES notation for methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate?
The canonical SMILES for methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate is COC(=O)C(NC(=O)c1cc2c(s1)CCCC2)c1ccc(-c2ncnc3[nH]ncc23)cc1.
What is the InChIKey of methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate?
The InChIKey is QPRBBALDADFKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-31-23(30)20(27-22(29)18-10-15-4-2-3-5-17(15)32-18)14-8-6-13(7-9-14)19-16-11-26-28-21(16)25-12-24-19/h6-12,20H,2-5H2,1H3,(H,27,29)(H,24,25,26,28).
What are the key properties of methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate?
methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate has a molecular weight of 447.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetate is sourced from PubChem (CID 118139146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).