[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C24H27N3O6S — CID 2483495

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C24H27N3O6S/c1-26-21(25)19(22(29)27(2)24(26)31)17(28)12-32-23(30)20-16(13-34-14-8-4-3-5-9-14)15-10-6-7-11-18(15)33-20/h6-7,10-11,14H,3-5,8-9,12-13,25H2,1-2H3
InChIKeyWSAIDTLBZSEJSU-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.02
Rot. Bonds7

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 2483495) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID2483495
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESCn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)c(=O)n(C)c1=O
InChIInChI=1S/C24H27N3O6S/c1-26-21(25)19(22(29)27(2)24(26)31)17(28)12-32-23(30)20-16(13-34-14-8-4-3-5-9-14)15-10-6-7-11-18(15)33-20/h6-7,10-11,14H,3-5,8-9,12-13,25H2,1-2H3
InChIKeyWSAIDTLBZSEJSU-UHFFFAOYSA-N
XLogP3.02
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2479592
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 16519998
[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 4317210
3-(cyclohexylsulfanylmethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 27647896
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42972260
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503059
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3639528
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 2483495) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is Cn1c(N)c(C(=O)COC(=O)c2oc3ccccc3c2CSC2CCCCC2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is WSAIDTLBZSEJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-26-21(25)19(22(29)27(2)24(26)31)17(28)12-32-23(30)20-16(13-34-14-8-4-3-5-9-14)15-10-6-7-11-18(15)33-20/h6-7,10-11,14H,3-5,8-9,12-13,25H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 485.56 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2483495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).