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

C35H27N7O4S2 — CID 88858111

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3cccc(-n4ncc5cccnc54)c3)s1)CC2
InChIInChI=1S/C35H27N7O4S2/c43-32(40-34-38-27-11-1-2-12-28(27)47-34)25-10-3-6-21-13-16-41(20-26(21)25)35-39-30(33(44)45)29(48-35)14-17-46-24-9-4-8-23(18-24)42-31-22(19-37-42)7-5-15-36-31/h1-12,15,18-19H,13-14,16-17,20H2,(H,44,45)(H,38,40,43)
InChIKeyHVANAVWDYRQDFP-UHFFFAOYSA-N
MW673.78 g/mol
LogP6.62
Rot. Bonds9

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 88858111) has the molecular formula C35H27N7O4S2 and a molecular weight of 673.78 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID88858111
Molecular FormulaC35H27N7O4S2
Molecular Weight673.78 g/mol
Exact Mass673.16
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3cccc(-n4ncc5cccnc54)c3)s1)CC2
InChIInChI=1S/C35H27N7O4S2/c43-32(40-34-38-27-11-1-2-12-28(27)47-34)25-10-3-6-21-13-16-41(20-26(21)25)35-39-30(33(44)45)29(48-35)14-17-46-24-9-4-8-23(18-24)42-31-22(19-37-42)7-5-15-36-31/h1-12,15,18-19H,13-14,16-17,20H2,(H,44,45)(H,38,40,43)
InChIKeyHVANAVWDYRQDFP-UHFFFAOYSA-N
XLogP6.62
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.78
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid (CID 88858111) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3cccc(-n4ncc5cccnc54)c3)s1)CC2.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HVANAVWDYRQDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N7O4S2/c43-32(40-34-38-27-11-1-2-12-28(27)47-34)25-10-3-6-21-13-16-41(20-26(21)25)35-39-30(33(44)45)29(48-35)14-17-46-24-9-4-8-23(18-24)42-31-22(19-37-42)7-5-15-36-31/h1-12,15,18-19H,13-14,16-17,20H2,(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-(3-pyrazolo[5,4-b]pyridin-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-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 673.78 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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-(3-pyrazolo[5,4-b]pyridin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 88858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).