2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C38H34N8O4S2 — CID 46836642

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)n1cnc2c(-c3ccc(OCCCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)cc3)ncnc21
InChIInChI=1S/C38H34N8O4S2/c1-22(2)46-21-41-33-31(39-20-40-34(33)46)24-12-14-25(15-13-24)50-18-6-11-30-32(36(48)49)43-38(52-30)45-17-16-23-7-5-8-26(27(23)19-45)35(47)44-37-42-28-9-3-4-10-29(28)51-37/h3-5,7-10,12-15,20-22H,6,11,16-19H2,1-2H3,(H,48,49)(H,42,44,47)
InChIKeyXZWXJMPHOPTSOA-UHFFFAOYSA-N
MW730.88 g/mol
LogP7.67
Rot. Bonds11

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46836642) has the molecular formula C38H34N8O4S2 and a molecular weight of 730.88 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID46836642
Molecular FormulaC38H34N8O4S2
Molecular Weight730.88 g/mol
Exact Mass730.21
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)n1cnc2c(-c3ccc(OCCCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)cc3)ncnc21
InChIInChI=1S/C38H34N8O4S2/c1-22(2)46-21-41-33-31(39-20-40-34(33)46)24-12-14-25(15-13-24)50-18-6-11-30-32(36(48)49)43-38(52-30)45-17-16-23-7-5-8-26(27(23)19-45)35(47)44-37-42-28-9-3-4-10-29(28)51-37/h3-5,7-10,12-15,20-22H,6,11,16-19H2,1-2H3,(H,48,49)(H,42,44,47)
InChIKeyXZWXJMPHOPTSOA-UHFFFAOYSA-N
XLogP7.67
TPSA148.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-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-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-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-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 46836642) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-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-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-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-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)n1cnc2c(-c3ccc(OCCCc4sc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)cc3)ncnc21.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XZWXJMPHOPTSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N8O4S2/c1-22(2)46-21-41-33-31(39-20-40-34(33)46)24-12-14-25(15-13-24)50-18-6-11-30-32(36(48)49)43-38(52-30)45-17-16-23-7-5-8-26(27(23)19-45)35(47)44-37-42-28-9-3-4-10-29(28)51-37/h3-5,7-10,12-15,20-22H,6,11,16-19H2,1-2H3,(H,48,49)(H,42,44,47).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 730.88 g/mol, XLogP of 7.67, 11 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-[3-[4-(9-propan-2-ylpurin-6-yl)phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).