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

C25H22Cl2N4O4S — CID 5194131

IUPAC3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1
InChIInChI=1S/C25H22Cl2N4O4S/c1-13-5-7-15(8-6-13)28-19(32)12-30-24-20(14(2)21(36-24)23(34)29(3)4)22(33)31(25(30)35)16-9-10-17(26)18(27)11-16/h5-11H,12H2,1-4H3,(H,28,32)
InChIKeyRWBKUNISIXAKLJ-UHFFFAOYSA-N
MW545.45 g/mol
LogP4.48
Rot. Bonds5

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

3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5194131) has the molecular formula C25H22Cl2N4O4S and a molecular weight of 545.45 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5194131
Molecular FormulaC25H22Cl2N4O4S
Molecular Weight545.45 g/mol
Exact Mass544.07
IUPAC Name3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1
InChIInChI=1S/C25H22Cl2N4O4S/c1-13-5-7-15(8-6-13)28-19(32)12-30-24-20(14(2)21(36-24)23(34)29(3)4)22(33)31(25(30)35)16-9-10-17(26)18(27)11-16/h5-11H,12H2,1-4H3,(H,28,32)
InChIKeyRWBKUNISIXAKLJ-UHFFFAOYSA-N
XLogP4.48
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3676337
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-(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
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4126541
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
2-[3-(3,4-dichlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 22428456
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
3-benzyl-N,N,5-trimethyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5075005
N,N-diethyl-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4226908
1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 5075004

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RWBKUNISIXAKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4S/c1-13-5-7-15(8-6-13)28-19(32)12-30-24-20(14(2)21(36-24)23(34)29(3)4)22(33)31(25(30)35)16-9-10-17(26)18(27)11-16/h5-11H,12H2,1-4H3,(H,28,32).
What are the key properties of 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?
3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 545.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5194131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).