(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C24H23N5O2S — CID 171542241

IUPAC(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=Cc1ncc(COCC)c(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
InChIInChI=1S/C24H23N5O2S/c1-4-19-25-11-14(12-31-5-2)21(29-19)17-7-6-15-16(28-17)8-9-18-20(15)22-23(32-18)24(30)27-13(3)10-26-22/h4,6-9,11,13,26H,1,5,10,12H2,2-3H3,(H,27,30)/t13-/m1/s1
InChIKeyVAVIMUFNSVHOGU-CYBMUJFWSA-N
MW445.55 g/mol
LogP4.63
Rot. Bonds5

About (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 171542241) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID171542241
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC=Cc1ncc(COCC)c(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
InChIInChI=1S/C24H23N5O2S/c1-4-19-25-11-14(12-31-5-2)21(29-19)17-7-6-15-16(28-17)8-9-18-20(15)22-23(32-18)24(30)27-13(3)10-26-22/h4,6-9,11,13,26H,1,5,10,12H2,2-3H3,(H,27,30)/t13-/m1/s1
InChIKeyVAVIMUFNSVHOGU-CYBMUJFWSA-N
XLogP4.63
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 171542241) is (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C=Cc1ncc(COCC)c(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1.
What is the InChIKey of (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is VAVIMUFNSVHOGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-4-19-25-11-14(12-31-5-2)21(29-19)17-7-6-15-16(28-17)8-9-18-20(15)22-23(32-18)24(30)27-13(3)10-26-22/h4,6-9,11,13,26H,1,5,10,12H2,2-3H3,(H,27,30)/t13-/m1/s1.
What are the key properties of (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 445.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[2-ethenyl-5-(ethoxymethyl)pyrimidin-4-yl]-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 171542241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).