6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid

C24H28N4O6S2 — CID 67486294

IUPAC6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1csc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ccc(C(=O)O)cn3)cnc12
InChIInChI=1S/C24H28N4O6S2/c1-14(2)36(33,34)18-12-35-21-20(18)26-13-28(23(21)30)17(10-15-6-4-3-5-7-15)22(29)27-19-9-8-16(11-25-19)24(31)32/h8-9,11-15,17H,3-7,10H2,1-2H3,(H,31,32)(H,25,27,29)
InChIKeyOYJPSEKKIPBHMV-UHFFFAOYSA-N
MW532.64 g/mol
LogP3.88
Rot. Bonds8

About 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid

6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid (PubChem CID 67486294) has the molecular formula C24H28N4O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
PubChem CID67486294
Molecular FormulaC24H28N4O6S2
Molecular Weight532.64 g/mol
Exact Mass532.15
IUPAC Name6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1csc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ccc(C(=O)O)cn3)cnc12
InChIInChI=1S/C24H28N4O6S2/c1-14(2)36(33,34)18-12-35-21-20(18)26-13-28(23(21)30)17(10-15-6-4-3-5-7-15)22(29)27-19-9-8-16(11-25-19)24(31)32/h8-9,11-15,17H,3-7,10H2,1-2H3,(H,31,32)(H,25,27,29)
InChIKeyOYJPSEKKIPBHMV-UHFFFAOYSA-N
XLogP3.88
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid (CID 67486294) is 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid is CC(C)S(=O)(=O)c1csc2c(=O)n(C(CC3CCCCC3)C(=O)Nc3ccc(C(=O)O)cn3)cnc12.
What is the InChIKey of 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is OYJPSEKKIPBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S2/c1-14(2)36(33,34)18-12-35-21-20(18)26-13-28(23(21)30)17(10-15-6-4-3-5-7-15)22(29)27-19-9-8-16(11-25-19)24(31)32/h8-9,11-15,17H,3-7,10H2,1-2H3,(H,31,32)(H,25,27,29).
What are the key properties of 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid?
6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67486294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).