benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate

C26H25N3O6S — CID 3539423

IUPACbenzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
SMILESCOc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)OCc3ccccc3)c2=O)c1
InChIInChI=1S/C26H25N3O6S/c1-16-21-23(31)29(18-11-8-12-19(13-18)34-4)26(33)28(25(21)36-22(16)24(32)27(2)3)14-20(30)35-15-17-9-6-5-7-10-17/h5-13H,14-15H2,1-4H3
InChIKeyNPMRPFVVPFWVGG-UHFFFAOYSA-N
MW507.57 g/mol
LogP2.98
Rot. Bonds7

About benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate

benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate (PubChem CID 3539423) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
PubChem CID3539423
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Namebenzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate
SMILESCOc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)OCc3ccccc3)c2=O)c1
InChIInChI=1S/C26H25N3O6S/c1-16-21-23(31)29(18-11-8-12-19(13-18)34-4)26(33)28(25(21)36-22(16)24(32)27(2)3)14-20(30)35-15-17-9-6-5-7-10-17/h5-13H,14-15H2,1-4H3
InChIKeyNPMRPFVVPFWVGG-UHFFFAOYSA-N
XLogP2.98
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194133
methyl 2-[[2-[3-(3,4-dichlorophenyl)-6-(dimethylcarbamoyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 3676339
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
3-(3,4-dimethylphenyl)-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4984528
1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5014059
3-benzyl-N,N,5-trimethyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075005
methyl 1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxylate
CID 22589950
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
CID 10897903
3-benzyl-1-[(2-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075007
3-(4-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5052647

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The IUPAC name of benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate (CID 3539423) is benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate is COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)OCc3ccccc3)c2=O)c1.
What is the InChIKey of benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
The InChIKey is NPMRPFVVPFWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-16-21-23(31)29(18-11-8-12-19(13-18)34-4)26(33)28(25(21)36-22(16)24(32)27(2)3)14-20(30)35-15-17-9-6-5-7-10-17/h5-13H,14-15H2,1-4H3.
What are the key properties of benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate?
benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate has a molecular weight of 507.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 3539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).