3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C28H31N3O5S — CID 5067847

IUPAC3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2Cc1cccc(C)c1
InChIInChI=1S/C28H31N3O5S/c1-7-29(8-2)26(33)24-18(4)23-25(32)31(21-13-12-20(35-5)15-22(21)36-6)28(34)30(27(23)37-24)16-19-11-9-10-17(3)14-19/h9-15H,7-8,16H2,1-6H3
InChIKeyUMEHTZAGVUFKQA-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.38
Rot. Bonds8

About 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5067847) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5067847
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2Cc1cccc(C)c1
InChIInChI=1S/C28H31N3O5S/c1-7-29(8-2)26(33)24-18(4)23-25(32)31(21-13-12-20(35-5)15-22(21)36-6)28(34)30(27(23)37-24)16-19-11-9-10-17(3)14-19/h9-15H,7-8,16H2,1-6H3
InChIKeyUMEHTZAGVUFKQA-UHFFFAOYSA-N
XLogP4.38
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethylphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5063398
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
3-(3,4-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46370664
N-benzyl-2-[11-(2,4-dimethoxyphenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]-N-ethylacetamide
CID 22429243
1-benzyl-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 22423602
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
3-(4-ethoxyphenyl)-5,6-dimethyl-1-[(3-methylphenyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 22428388
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728
3-(2,4-dimethoxyphenyl)-5,6-dimethyl-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 3687052
1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3414030

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 5067847) is 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2Cc1cccc(C)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is UMEHTZAGVUFKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-7-29(8-2)26(33)24-18(4)23-25(32)31(21-13-12-20(35-5)15-22(21)36-6)28(34)30(27(23)37-24)16-19-11-9-10-17(3)14-19/h9-15H,7-8,16H2,1-6H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5067847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).