diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

C26H27N3O6S3 — CID 2155204

About diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2155204) has the molecular formula C26H27N3O6S3 and a molecular weight of 573.72 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 2155204
• Molecular Formula: C26H27N3O6S3
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.11
• IUPAC Name: diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(C(=O)OCC)c1C
• InChI: InChI=1S/C26H27N3O6S3/c1-5-34-24(32)19-15(4)20(25(33)35-6-2)38-22(19)28-18(30)13-37-26-27-17-11-12-36-21(17)23(31)29(26)16-9-7-14(3)8-10-16/h7-10H,5-6,11-13H2,1-4H3,(H,28,30)
• InChIKey: YBSJGTUAIZHHEG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 2155204) is diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is YBSJGTUAIZHHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S3/c1-5-34-24(32)19-15(4)20(25(33)35-6-2)38-22(19)28-18(30)13-37-26-27-17-11-12-36-21(17)23(31)29(26)16-9-7-14(3)8-10-16/h7-10H,5-6,11-13H2,1-4H3,(H,28,30).

What are the key properties of diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate?

diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 573.72 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methyl-5-[[2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2155204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).