ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H27N3O5S3 — CID 2241142

About ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2241142) has the molecular formula C27H27N3O5S3 and a molecular weight of 569.73 g/mol. Its IUPAC name is ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 2241142
• Molecular Formula: C27H27N3O5S3
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.11
• IUPAC Name: ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)nc2scc(-c3ccc(OC)cc3)c2c1=O
• InChI: InChI=1S/C27H27N3O5S3/c1-6-12-30-25(32)22-19(17-8-10-18(34-5)11-9-17)13-36-23(22)29-27(30)37-14-20(31)28-24-21(26(33)35-7-2)15(3)16(4)38-24/h6,8-11,13H,1,7,12,14H2,2-5H3,(H,28,31)
• InChIKey: HCSRAOAOBXMAND-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2241142) is ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

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

What is the InChIKey of ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is HCSRAOAOBXMAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S3/c1-6-12-30-25(32)22-19(17-8-10-18(34-5)11-9-17)13-36-23(22)29-27(30)37-14-20(31)28-24-21(26(33)35-7-2)15(3)16(4)38-24/h6,8-11,13H,1,7,12,14H2,2-5H3,(H,28,31).

What are the key properties of ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 569.73 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[5-(4-methoxyphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2241142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).