4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide

C24H28N4O5S — CID 46341724

IUPAC4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3OC)c2=O)CC1
InChIInChI=1S/C24H28N4O5S/c1-25-22(30)16-9-7-15(8-10-16)13-28-23(31)21-18(11-12-34-21)27(24(28)32)14-20(29)26-17-5-3-4-6-19(17)33-2/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyUMBCVFXWTMUZEO-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.42
Rot. Bonds7

About 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide

4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 46341724) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID46341724
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3OC)c2=O)CC1
InChIInChI=1S/C24H28N4O5S/c1-25-22(30)16-9-7-15(8-10-16)13-28-23(31)21-18(11-12-34-21)27(24(28)32)14-20(29)26-17-5-3-4-6-19(17)33-2/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyUMBCVFXWTMUZEO-UHFFFAOYSA-N
XLogP2.42
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide
CID 18592307
2-[3-[(2-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 46922842
N-(2-methoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922668
4-[[1-[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
CID 15988498
N-methyl-4-[[1-[(4-methylphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 8721678
methyl 2-[[2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 50925758
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 46922635
N-(2,5-dimethylphenyl)-2-[3-[(2-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 50925785
4-[(2,4-dioxo-1-propylthieno[3,2-d]pyrimidin-3-yl)methyl]-N-propylcyclohexane-1-carboxamide
CID 46341744
N-(2,4-dimethoxyphenyl)-2-[3-(3-methoxypropyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 6486287
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-methoxyphenyl)acetamide
CID 53199393

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide (CID 46341724) is 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3OC)c2=O)CC1.
What is the InChIKey of 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is UMBCVFXWTMUZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-25-22(30)16-9-7-15(8-10-16)13-28-23(31)21-18(11-12-34-21)27(24(28)32)14-20(29)26-17-5-3-4-6-19(17)33-2/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide?
4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 46341724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).