1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane

C32H42FN5O4S — CID 160779526

About 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane

1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane (PubChem CID 160779526) has the molecular formula C32H42FN5O4S and a molecular weight of 611.78 g/mol. Its IUPAC name is 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane.

Molecular Properties

• Compound Name: 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane
• PubChem CID: 160779526
• Molecular Formula: C32H42FN5O4S
• Molecular Weight: 611.78 g/mol
• Exact Mass: 611.29
• IUPAC Name: 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane
• SMILES: C.COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C)C(=O)NC(C)C
• InChI: InChI=1S/C31H38FN5O4S.CH4/c1-19(2)13-23(38)14-21-7-8-26(24(32)15-21)41-27-9-10-33-25-16-28(42-29(25)27)30-34-17-22(36(30)5)18-37(11-12-40-6)31(39)35-20(3)4;/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H,35,39);1H4
• InChIKey: SAJUBHQVIOUPET-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.78
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane?

The IUPAC name of 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane (CID 160779526) is 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane.

What is the SMILES notation for 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane?

The canonical SMILES for 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane is C.COCCN(Cc1cnc(-c2cc3nccc(Oc4ccc(CC(=O)CC(C)C)cc4F)c3s2)n1C)C(=O)NC(C)C.

What is the InChIKey of 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane?

The InChIKey is SAJUBHQVIOUPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O4S.CH4/c1-19(2)13-23(38)14-21-7-8-26(24(32)15-21)41-27-9-10-33-25-16-28(42-29(25)27)30-34-17-22(36(30)5)18-37(11-12-40-6)31(39)35-20(3)4;/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H,35,39);1H4.

What are the key properties of 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane?

1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane has a molecular weight of 611.78 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[7-[2-fluoro-4-(4-methyl-2-oxopentyl)phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methylimidazol-4-yl]methyl]-1-(2-methoxyethyl)-3-propan-2-ylurea;methane is sourced from PubChem (CID 160779526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).