ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate

C28H29N5O3S — CID 123145672

About ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate

ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate (PubChem CID 123145672) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate
• PubChem CID: 123145672
• Molecular Formula: C28H29N5O3S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.20
• IUPAC Name: ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(Cn2cc(-c3cnc(N)c4oc(-c5csc6cnccc56)cc34)c(C)n2)CC1
• InChI: InChI=1S/C28H29N5O3S/c1-3-35-28(34)18-6-4-17(5-7-18)13-33-14-22(16(2)32-33)21-11-31-27(29)26-20(21)10-24(36-26)23-15-37-25-12-30-9-8-19(23)25/h8-12,14-15,17-18H,3-7,13H2,1-2H3,(H2,29,31)
• InChIKey: ZVFANTLCZFXYLK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 109.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate (CID 123145672) is ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Cn2cc(-c3cnc(N)c4oc(-c5csc6cnccc56)cc34)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate?

The InChIKey is ZVFANTLCZFXYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-3-35-28(34)18-6-4-17(5-7-18)13-33-14-22(16(2)32-33)21-11-31-27(29)26-20(21)10-24(36-26)23-15-37-25-12-30-9-8-19(23)25/h8-12,14-15,17-18H,3-7,13H2,1-2H3,(H2,29,31).

What are the key properties of ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate?

ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-(7-amino-2-thieno[2,3-c]pyridin-3-ylfuro[2,3-c]pyridin-4-yl)-3-methylpyrazol-1-yl]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 123145672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).