ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

C20H18ClFN4O2S — CID 142948388

About ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate

ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (PubChem CID 142948388) has the molecular formula C20H18ClFN4O2S and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• PubChem CID: 142948388
• Molecular Formula: C20H18ClFN4O2S
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.08
• IUPAC Name: ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate
• SMILES: C=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)OCC)n1)SCC2
• InChI: InChI=1S/C20H18ClFN4O2S/c1-4-28-20(27)14-10-23-7-5-15(14)24-19-17-16(6-8-29-17)25-18(26-19)13(12(3)22)9-11(2)21/h5,7,9-10H,2-4,6,8H2,1H3,(H,23,24,25,26)/b13-9+
• InChIKey: WLWUMMRGUMNWDP-UKTHLTGXSA-N
• XLogP: 5.06
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The IUPAC name of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate (CID 142948388) is ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The canonical SMILES for ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is C=C(Cl)/C=C(\C(=C)F)c1nc2c(c(Nc3ccncc3C(=O)OCC)n1)SCC2.

What is the InChIKey of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

The InChIKey is WLWUMMRGUMNWDP-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H18ClFN4O2S/c1-4-28-20(27)14-10-23-7-5-15(14)24-19-17-16(6-8-29-17)25-18(26-19)13(12(3)22)9-11(2)21/h5,7,9-10H,2-4,6,8H2,1H3,(H,23,24,25,26)/b13-9+.

What are the key properties of ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate?

ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(3Z)-5-chloro-2-fluorohexa-1,3,5-trien-3-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 142948388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).