ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

C23H20FN3O3S3 — CID 2132570

About ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate

ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 2132570) has the molecular formula C23H20FN3O3S3 and a molecular weight of 501.63 g/mol. Its IUPAC name is ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• PubChem CID: 2132570
• Molecular Formula: C23H20FN3O3S3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.07
• IUPAC Name: ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12
• InChI: InChI=1S/C23H20FN3O3S3/c1-4-30-23(29)19-16(14-5-7-15(24)8-6-14)9-31-22(19)27-17(28)10-32-20-18-12(2)13(3)33-21(18)26-11-25-20/h5-9,11H,4,10H2,1-3H3,(H,27,28)
• InChIKey: RCVWTJSEVHITCA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 81.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate (CID 2132570) is ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1ncnc2sc(C)c(C)c12.

What is the InChIKey of ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

The InChIKey is RCVWTJSEVHITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S3/c1-4-30-23(29)19-16(14-5-7-15(24)8-6-14)9-31-22(19)27-17(28)10-32-20-18-12(2)13(3)33-21(18)26-11-25-20/h5-9,11H,4,10H2,1-3H3,(H,27,28).

What are the key properties of ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate?

ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2132570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).