2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C33H37FN6O6S — CID 71542305

About 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 71542305) has the molecular formula C33H37FN6O6S and a molecular weight of 664.76 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 71542305
• Molecular Formula: C33H37FN6O6S
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.25
• IUPAC Name: 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: COCCOCCOC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H37FN6O6S/c1-43-14-15-44-16-17-45-33(42)40-12-10-39(11-13-40)21-22-2-6-26(36-20-22)30-19-27-31(47-30)29(8-9-35-27)46-28-7-5-24(18-25(28)34)38-32(41)37-23-3-4-23/h2,5-9,18-20,23H,3-4,10-17,21H2,1H3,(H2,37,38,41)
• InChIKey: VWECROAGBRNEDQ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 71542305) is 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is COCCOCCOC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is VWECROAGBRNEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O6S/c1-43-14-15-44-16-17-45-33(42)40-12-10-39(11-13-40)21-22-2-6-26(36-20-22)30-19-27-31(47-30)29(8-9-35-27)46-28-7-5-24(18-25(28)34)38-32(41)37-23-3-4-23/h2,5-9,18-20,23H,3-4,10-17,21H2,1H3,(H2,37,38,41).

What are the key properties of 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?

2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 664.76 g/mol, XLogP of 5.49, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71542305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).