tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

C32H34FN3O5S — CID 58207655

About tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 58207655) has the molecular formula C32H34FN3O5S and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 58207655
• Molecular Formula: C32H34FN3O5S
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.22
• IUPAC Name: tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H34FN3O5S/c1-32(2,3)41-31(38)36(13-14-39-4)19-21-5-9-24(35-18-21)29-17-25-30(42-29)28(11-12-34-25)40-27-10-6-20(15-23(27)33)16-26(37)22-7-8-22/h5-6,9-12,15,17-18,22H,7-8,13-14,16,19H2,1-4H3
• InChIKey: URWORMFGKDWUBV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 90.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 58207655) is tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)C5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

The InChIKey is URWORMFGKDWUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O5S/c1-32(2,3)41-31(38)36(13-14-39-4)19-21-5-9-24(35-18-21)29-17-25-30(42-29)28(11-12-34-25)40-27-10-6-20(15-23(27)33)16-26(37)22-7-8-22/h5-6,9-12,15,17-18,22H,7-8,13-14,16,19H2,1-4H3.

What are the key properties of tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?

tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 591.71 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[7-[4-(2-cyclopropyl-2-oxoethyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 58207655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).