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

C23H26N4O6S2 — CID 58967484

IUPACmethyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(C)(=O)=O)csc3c2=O)nc1
InChIInChI=1S/C23H26N4O6S2/c1-33-23(30)15-8-9-18(24-11-15)26-21(28)16(10-14-6-4-3-5-7-14)27-13-25-19-17(35(2,31)32)12-34-20(19)22(27)29/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28)
InChIKeyFTGSDQFVICZGAI-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.19
Rot. Bonds7

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

methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 58967484) has the molecular formula C23H26N4O6S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID58967484
Molecular FormulaC23H26N4O6S2
Molecular Weight518.62 g/mol
Exact Mass518.13
IUPAC Namemethyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(C)(=O)=O)csc3c2=O)nc1
InChIInChI=1S/C23H26N4O6S2/c1-33-23(30)15-8-9-18(24-11-15)26-21(28)16(10-14-6-4-3-5-7-14)27-13-25-19-17(35(2,31)32)12-34-20(19)22(27)29/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28)
InChIKeyFTGSDQFVICZGAI-UHFFFAOYSA-N
XLogP3.19
TPSA137.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[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-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 58967484) is methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(S(C)(=O)=O)csc3c2=O)nc1.
What is the InChIKey of methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is FTGSDQFVICZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S2/c1-33-23(30)15-8-9-18(24-11-15)26-21(28)16(10-14-6-4-3-5-7-14)27-13-25-19-17(35(2,31)32)12-34-20(19)22(27)29/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28).
What are the key properties of methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-cyclohexyl-2-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 518.62 g/mol, XLogP of 3.19, 7 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-(7-methylsulfonyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 58967484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).