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

C28H28Cl2N4O6S — CID 46370664

IUPAC3-(3,4-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C28H28Cl2N4O6S/c1-6-32(7-2)26(37)24-15(3)23-25(36)34(16-8-10-18(29)19(30)12-16)28(38)33(27(23)41-24)14-22(35)31-20-11-9-17(39-4)13-21(20)40-5/h8-13H,6-7,14H2,1-5H3,(H,31,35)
InChIKeyYNIDXLGSAMSYJM-UHFFFAOYSA-N
MW619.53 g/mol
LogP4.97
Rot. Bonds9

About 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

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 (PubChem CID 46370664) has the molecular formula C28H28Cl2N4O6S and a molecular weight of 619.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46370664
Molecular FormulaC28H28Cl2N4O6S
Molecular Weight619.53 g/mol
Exact Mass618.11
IUPAC Name3-(3,4-dichlorophenyl)-1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N,N-diethyl-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C28H28Cl2N4O6S/c1-6-32(7-2)26(37)24-15(3)23-25(36)34(16-8-10-18(29)19(30)12-16)28(38)33(27(23)41-24)14-22(35)31-20-11-9-17(39-4)13-21(20)40-5/h8-13H,6-7,14H2,1-5H3,(H,31,35)
InChIKeyYNIDXLGSAMSYJM-UHFFFAOYSA-N
XLogP4.97
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)-N,N,5-trimethyl-1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5194131
3-(3,4-dichlorophenyl)-N,N-diethyl-5-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5067837
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
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
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
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-(2,4-dimethoxyphenyl)-N,N-diethyl-5-methyl-1-[(3-methylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5067847
2-[3-(4-chlorophenyl)-5,6-dimethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 15999904
1-[2-(2-ethoxyanilino)-2-oxoethyl]-3-(4-ethylphenyl)-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5014061
3-(3,4-dichlorophenyl)-1-[(4-fluorophenyl)methyl]-N,N,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3676337
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of 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?
The InChIKey is YNIDXLGSAMSYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O6S/c1-6-32(7-2)26(37)24-15(3)23-25(36)34(16-8-10-18(29)19(30)12-16)28(38)33(27(23)41-24)14-22(35)31-20-11-9-17(39-4)13-21(20)40-5/h8-13H,6-7,14H2,1-5H3,(H,31,35).
What are the key properties of 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?
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 has a molecular weight of 619.53 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46370664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).