4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

C28H27N3O6S3 — CID 3434337

About 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 3434337) has the molecular formula C28H27N3O6S3 and a molecular weight of 597.74 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 3434337
• Molecular Formula: C28H27N3O6S3
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.11
• IUPAC Name: 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OCC)nc2scc(-c3ccc(C)cc3)c2c1=O
• InChI: InChI=1S/C28H27N3O6S3/c1-6-12-31-25(33)21-18(17-10-8-15(3)9-11-17)13-38-23(21)30-28(31)39-14-19(32)29-24-20(26(34)37-7-2)16(4)22(40-24)27(35)36-5/h6,8-11,13H,1,7,12,14H2,2-5H3,(H,29,32)
• InChIKey: AJMVZWHLLZCRSB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (CID 3434337) is 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is C=CCn1c(SCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OCC)nc2scc(-c3ccc(C)cc3)c2c1=O.

What is the InChIKey of 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is AJMVZWHLLZCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S3/c1-6-12-31-25(33)21-18(17-10-8-15(3)9-11-17)13-38-23(21)30-28(31)39-14-19(32)29-24-20(26(34)37-7-2)16(4)22(40-24)27(35)36-5/h6,8-11,13H,1,7,12,14H2,2-5H3,(H,29,32).

What are the key properties of 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?

4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 597.74 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-methyl 3-methyl-5-[[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3434337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).