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

C25H30N4O6S2 — CID 58967377

IUPACmethyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1
InChIInChI=1S/C25H30N4O6S2/c1-15(2)37(33,34)19-13-36-22-21(19)27-14-29(24(22)31)18(11-16-7-5-4-6-8-16)23(30)28-20-10-9-17(12-26-20)25(32)35-3/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30)
InChIKeyNMYFMUCJIDEBLD-UHFFFAOYSA-N
MW546.67 g/mol
LogP3.97
Rot. Bonds8

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

methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 58967377) has the molecular formula C25H30N4O6S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID58967377
Molecular FormulaC25H30N4O6S2
Molecular Weight546.67 g/mol
Exact Mass546.16
IUPAC Namemethyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1
InChIInChI=1S/C25H30N4O6S2/c1-15(2)37(33,34)19-13-36-22-21(19)27-14-29(24(22)31)18(11-16-7-5-4-6-8-16)23(30)28-20-10-9-17(12-26-20)25(32)35-3/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30)
InChIKeyNMYFMUCJIDEBLD-UHFFFAOYSA-N
XLogP3.97
TPSA137.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 58967377) is methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(=O)(=O)C(C)C)csc3c2=O)nc1.
What is the InChIKey of methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is NMYFMUCJIDEBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6S2/c1-15(2)37(33,34)19-13-36-22-21(19)27-14-29(24(22)31)18(11-16-7-5-4-6-8-16)23(30)28-20-10-9-17(12-26-20)25(32)35-3/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30).
What are the key properties of methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfonylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58967377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).