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

C24H21Cl2N3O3S — CID 5194133

IUPAC3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c1
InChIInChI=1S/C24H21Cl2N3O3S/c1-13-6-5-7-15(10-13)12-28-23-19(14(2)20(33-23)22(31)27(3)4)21(30)29(24(28)32)16-8-9-17(25)18(26)11-16/h5-11H,12H2,1-4H3
InChIKeyVAQMJTXFQKNHJJ-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.89
Rot. Bonds4

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

3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5194133) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5194133
Molecular FormulaC24H21Cl2N3O3S
Molecular Weight502.42 g/mol
Exact Mass501.07
IUPAC Name3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c1
InChIInChI=1S/C24H21Cl2N3O3S/c1-13-6-5-7-15(10-13)12-28-23-19(14(2)20(33-23)22(31)27(3)4)21(30)29(24(28)32)16-8-9-17(25)18(26)11-16/h5-11H,12H2,1-4H3
InChIKeyVAQMJTXFQKNHJJ-UHFFFAOYSA-N
XLogP4.89
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3676337
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
1-benzyl-3-(3-methoxyphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3539420
3-(3,4-dimethylphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5063398
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194131
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
3-benzyl-N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4232125
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-(2-chlorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 3417357
3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 2134878
N,N,5-trimethyl-1-[(4-methylphenyl)methyl]-3-(2-nitrophenyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075011
3-benzyl-N,N,5-trimethyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075005

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 5194133) is 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VAQMJTXFQKNHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c1-13-6-5-7-15(10-13)12-28-23-19(14(2)20(33-23)22(31)27(3)4)21(30)29(24(28)32)16-8-9-17(25)18(26)11-16/h5-11H,12H2,1-4H3.
What are the key properties of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5194133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).