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

C26H30Cl2N4O4S — CID 5067837

About 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

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 (PubChem CID 5067837) has the molecular formula C26H30Cl2N4O4S and a molecular weight of 565.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 5067837
• Molecular Formula: C26H30Cl2N4O4S
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.14
• IUPAC Name: 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
• SMILES: CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)N1CCCCC1C
• InChI: InChI=1S/C26H30Cl2N4O4S/c1-5-29(6-2)24(35)22-16(4)21-23(34)32(17-10-11-18(27)19(28)13-17)26(36)31(25(21)37-22)14-20(33)30-12-8-7-9-15(30)3/h10-11,13,15H,5-9,12,14H2,1-4H3
• InChIKey: HXODKRQDQAGTFQ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 84.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(Cl)c(Cl)c1)c(=O)n2CC(=O)N1CCCCC1C.

What is the InChIKey of 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?

The InChIKey is HXODKRQDQAGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O4S/c1-5-29(6-2)24(35)22-16(4)21-23(34)32(17-10-11-18(27)19(28)13-17)26(36)31(25(21)37-22)14-20(33)30-12-8-7-9-15(30)3/h10-11,13,15H,5-9,12,14H2,1-4H3.

What are the key properties of 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?

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 has a molecular weight of 565.52 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 5067837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).