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

C27H36N4O4S2 — CID 143537682

IUPACethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(SC(C)C)csc3c2=O)nc1
InChIInChI=1S/C25H30N4O4S2.C2H6/c1-15(2)35-19-13-34-22-21(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)33-3;1-2/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30);1-2H3
InChIKeyFSSTZBLBQFOVIQ-UHFFFAOYSA-N
MW544.74 g/mol
LogP6.32
Rot. Bonds8

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

ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 143537682) has the molecular formula C27H36N4O4S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID143537682
Molecular FormulaC27H36N4O4S2
Molecular Weight544.74 g/mol
Exact Mass544.22
IUPAC Nameethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(SC(C)C)csc3c2=O)nc1
InChIInChI=1S/C25H30N4O4S2.C2H6/c1-15(2)35-19-13-34-22-21(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)33-3;1-2/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30);1-2H3
InChIKeyFSSTZBLBQFOVIQ-UHFFFAOYSA-N
XLogP6.32
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 143537682) is ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is CC.COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(SC(C)C)csc3c2=O)nc1.
What is the InChIKey of ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is FSSTZBLBQFOVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2.C2H6/c1-15(2)35-19-13-34-22-21(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)33-3;1-2/h9-10,12-16,18H,4-8,11H2,1-3H3,(H,26,28,30);1-2H3.
What are the key properties of ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 544.74 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[[3-cyclohexyl-2-(4-oxo-7-propan-2-ylsulfanylthieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 143537682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).