2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid

C34H26N8O4S2 — CID 46836243

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIInChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
InChIKeyAUSCDMYCFSINPV-UHFFFAOYSA-N
MW674.77 g/mol
LogP6.02
Rot. Bonds9

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46836243) has the molecular formula C34H26N8O4S2 and a molecular weight of 674.77 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID46836243
Molecular FormulaC34H26N8O4S2
Molecular Weight674.77 g/mol
Exact Mass674.15
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIInChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
InChIKeyAUSCDMYCFSINPV-UHFFFAOYSA-N
XLogP6.02
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid (CID 46836243) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AUSCDMYCFSINPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 674.77 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).