carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one

C32H32F2N4O4S — CID 123944948

About carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one

carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one (PubChem CID 123944948) has the molecular formula C32H32F2N4O4S and a molecular weight of 606.70 g/mol. Its IUPAC name is carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one
• PubChem CID: 123944948
• Molecular Formula: C32H32F2N4O4S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.21
• IUPAC Name: carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one
• SMILES: CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)c(F)c5F)c4s3)nc2)CC1.O=C=O
• InChI: InChI=1S/C31H32F2N4O2S.CO2/c1-2-36-11-13-37(14-12-36)19-21-5-7-24(35-18-21)28-17-25-31(40-28)27(9-10-34-25)39-26-8-6-22(29(32)30(26)33)16-23(38)15-20-3-4-20;2-1-3/h5-10,17-18,20H,2-4,11-16,19H2,1H3
• InChIKey: CGXSVGAKSMCWEA-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 92.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one?

The IUPAC name of carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one (CID 123944948) is carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one.

What is the SMILES notation for carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one?

The canonical SMILES for carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one is CCN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)c(F)c5F)c4s3)nc2)CC1.O=C=O.

What is the InChIKey of carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one?

The InChIKey is CGXSVGAKSMCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O2S.CO2/c1-2-36-11-13-37(14-12-36)19-21-5-7-24(35-18-21)28-17-25-31(40-28)27(9-10-34-25)39-26-8-6-22(29(32)30(26)33)16-23(38)15-20-3-4-20;2-1-3/h5-10,17-18,20H,2-4,11-16,19H2,1H3;.

What are the key properties of carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one?

carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one has a molecular weight of 606.70 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1-cyclopropyl-3-[4-[2-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]propan-2-one is sourced from PubChem (CID 123944948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).