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

C25H25N3O6S3 — CID 2155133

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

diethyl 3-methyl-5-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2155133) has the molecular formula C25H25N3O6S3 and a molecular weight of 559.69 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 2155133
• Molecular Formula: C25H25N3O6S3
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.09
• IUPAC Name: diethyl 3-methyl-5-[[2-[(4-oxo-3-phenyl-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-c2ccccc2)SCC3)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H25N3O6S3/c1-4-33-23(31)18-14(3)19(24(32)34-5-2)37-21(18)27-17(29)13-36-25-26-16-11-12-35-20(16)22(30)28(25)15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,27,29)
• InChIKey: YYGWQKDTFUXYOA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 2155133) is diethyl 3-methyl-5-[[2-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-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-[(4-oxo-3-phenyl-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-c2ccccc2)SCC3)c(C(=O)OCC)c1C.

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

The InChIKey is YYGWQKDTFUXYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S3/c1-4-33-23(31)18-14(3)19(24(32)34-5-2)37-21(18)27-17(29)13-36-25-26-16-11-12-35-20(16)22(30)28(25)15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,27,29).

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

diethyl 3-methyl-5-[[2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 559.69 g/mol, XLogP of 4.33, 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-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2155133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).