ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate

C33H35FN4O4S — CID 58474798

About ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate

ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate (PubChem CID 58474798) has the molecular formula C33H35FN4O4S and a molecular weight of 602.73 g/mol. Its IUPAC name is ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate
• PubChem CID: 58474798
• Molecular Formula: C33H35FN4O4S
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.24
• IUPAC Name: ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate
• SMILES: CCOC(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H35FN4O4S/c1-2-41-33(40)37-24-10-13-38(14-11-24)20-23-5-7-27(36-19-23)31-18-28-32(43-31)30(9-12-35-28)42-29-8-6-22(17-26(29)34)16-25(39)15-21-3-4-21/h5-9,12,17-19,21,24H,2-4,10-11,13-16,20H2,1H3,(H,37,40)
• InChIKey: AYSFOQXFBIRLIK-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate?

The IUPAC name of ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate (CID 58474798) is ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate.

What is the SMILES notation for ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate?

The canonical SMILES for ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate is CCOC(=O)NC1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate?

The InChIKey is AYSFOQXFBIRLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN4O4S/c1-2-41-33(40)37-24-10-13-38(14-11-24)20-23-5-7-27(36-19-23)31-18-28-32(43-31)30(9-12-35-28)42-29-8-6-22(17-26(29)34)16-25(39)15-21-3-4-21/h5-9,12,17-19,21,24H,2-4,10-11,13-16,20H2,1H3,(H,37,40).

What are the key properties of ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate?

ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 602.73 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 58474798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).