ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate

C31H22FN3O5S3 — CID 3680203

About ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 3680203) has the molecular formula C31H22FN3O5S3 and a molecular weight of 631.73 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
• PubChem CID: 3680203
• Molecular Formula: C31H22FN3O5S3
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.07
• IUPAC Name: ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H22FN3O5S3/c1-2-39-30(38)26-21(18-10-12-19(32)13-11-18)15-41-28(26)33-24(36)17-43-31-34-27-25(22(16-42-27)23-9-6-14-40-23)29(37)35(31)20-7-4-3-5-8-20/h3-16H,2,17H2,1H3,(H,33,36)
• InChIKey: IENYAOXVQDQCEM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (CID 3680203) is ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?

The InChIKey is IENYAOXVQDQCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22FN3O5S3/c1-2-39-30(38)26-21(18-10-12-19(32)13-11-18)15-41-28(26)33-24(36)17-43-31-34-27-25(22(16-42-27)23-9-6-14-40-23)29(37)35(31)20-7-4-3-5-8-20/h3-16H,2,17H2,1H3,(H,33,36).

What are the key properties of ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 631.73 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-fluorophenyl)-2-[[2-[5-(furan-2-yl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3680203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).