ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate

C23H22N6O4S — CID 23634140

IUPACethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(N3CCC(n4c(=O)[nH]c5c(C#N)c(C)[nH]c5c4=O)CC3)sc12
InChIInChI=1S/C23H22N6O4S/c1-3-33-21(31)14-5-4-6-16-19(14)34-23(26-16)28-9-7-13(8-10-28)29-20(30)18-17(27-22(29)32)15(11-24)12(2)25-18/h4-6,13,25H,3,7-10H2,1-2H3,(H,27,32)
InChIKeyIFWRANHSUQUXGA-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate

ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate (PubChem CID 23634140) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
PubChem CID23634140
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Nameethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cccc2nc(N3CCC(n4c(=O)[nH]c5c(C#N)c(C)[nH]c5c4=O)CC3)sc12
InChIInChI=1S/C23H22N6O4S/c1-3-33-21(31)14-5-4-6-16-19(14)34-23(26-16)28-9-7-13(8-10-28)29-20(30)18-17(27-22(29)32)15(11-24)12(2)25-18/h4-6,13,25H,3,7-10H2,1-2H3,(H,27,32)
InChIKeyIFWRANHSUQUXGA-UHFFFAOYSA-N
XLogP2.83
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
The IUPAC name of ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate (CID 23634140) is ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate is CCOC(=O)c1cccc2nc(N3CCC(n4c(=O)[nH]c5c(C#N)c(C)[nH]c5c4=O)CC3)sc12.
What is the InChIKey of ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
The InChIKey is IFWRANHSUQUXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-3-33-21(31)14-5-4-6-16-19(14)34-23(26-16)28-9-7-13(8-10-28)29-20(30)18-17(27-22(29)32)15(11-24)12(2)25-18/h4-6,13,25H,3,7-10H2,1-2H3,(H,27,32).
What are the key properties of ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate?
ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(7-cyano-6-methyl-2,4-dioxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-3-yl)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 23634140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).