ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

C26H25N3O4S2 — CID 982706

About ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 982706) has the molecular formula C26H25N3O4S2 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 982706
• Molecular Formula: C26H25N3O4S2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.13
• IUPAC Name: ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccccc3)c2c1=O
• InChI: InChI=1S/C26H25N3O4S2/c1-5-12-29-24(31)21-18(17-10-8-7-9-11-17)13-34-23(21)28-26(29)35-14-19(30)22-15(3)20(16(4)27-22)25(32)33-6-2/h5,7-11,13,27H,1,6,12,14H2,2-4H3
• InChIKey: SNKRYBASQJPAIH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate (CID 982706) is ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nc2scc(-c3ccccc3)c2c1=O.

What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?

The InChIKey is SNKRYBASQJPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S2/c1-5-12-29-24(31)21-18(17-10-8-7-9-11-17)13-34-23(21)28-26(29)35-14-19(30)22-15(3)20(16(4)27-22)25(32)33-6-2/h5,7-11,13,27H,1,6,12,14H2,2-4H3.

What are the key properties of ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate?

ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,4-dimethyl-5-[2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).