ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C25H23N3O6S2 — CID 68920511

About ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 68920511) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 68920511
• Molecular Formula: C25H23N3O6S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.10
• IUPAC Name: ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2[nH]c(=O)n(-c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)c(=O)c2c1C
• InChI: InChI=1S/C25H23N3O6S2/c1-3-34-24(30)21-15(2)20-22(35-21)26-25(31)28(23(20)29)17-10-6-11-18(14-17)36(32,33)27-13-7-9-16-8-4-5-12-19(16)27/h4-6,8,10-12,14H,3,7,9,13H2,1-2H3,(H,26,31)
• InChIKey: KNCNXWMVAAONDK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 68920511) is ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2[nH]c(=O)n(-c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)c(=O)c2c1C.

What is the InChIKey of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is KNCNXWMVAAONDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S2/c1-3-34-24(30)21-15(2)20-22(35-21)26-25(31)28(23(20)29)17-10-6-11-18(14-17)36(32,33)27-13-7-9-16-8-4-5-12-19(16)27/h4-6,8,10-12,14H,3,7,9,13H2,1-2H3,(H,26,31).

What are the key properties of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68920511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).