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

C23H26N4O4S2 — CID 143537647

IUPACmethyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(SC)csc3c2=O)nc1
InChIInChI=1S/C23H26N4O4S2/c1-31-23(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(32-2)12-33-20(19)22(27)29/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28)
InChIKeyUBICPEVEKWVQCU-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.51
Rot. Bonds7

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

methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (PubChem CID 143537647) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
PubChem CID143537647
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Namemethyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(SC)csc3c2=O)nc1
InChIInChI=1S/C23H26N4O4S2/c1-31-23(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(32-2)12-33-20(19)22(27)29/h8-9,11-14,16H,3-7,10H2,1-2H3,(H,24,26,28)
InChIKeyUBICPEVEKWVQCU-UHFFFAOYSA-N
XLogP4.51
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-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-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate (CID 143537647) is methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-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-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)C(CC2CCCCC2)n2cnc3c(SC)csc3c2=O)nc1.
What is the InChIKey of methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
The InChIKey is UBICPEVEKWVQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-31-23(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(32-2)12-33-20(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-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate?
methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-cyclohexyl-2-(7-methylsulfanyl-4-oxothieno[3,2-d]pyrimidin-3-yl)propanoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 143537647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).