6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione

C100H106BrN11O19S3 — CID 158698682

About 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione

6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione (PubChem CID 158698682) has the molecular formula C100H106BrN11O19S3 and a molecular weight of 1942.11 g/mol. Its IUPAC name is 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione
• PubChem CID: 158698682
• Molecular Formula: C100H106BrN11O19S3
• Molecular Weight: 1942.11 g/mol
• Exact Mass: 1939.60
• IUPAC Name: 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione
• SMILES: COc1ccccc1CCc1cn(CC(C)=O)c(=O)c2c(C)c(-c3ncco3)sc12.COc1ccccc1CCc1cn(CC(C)=O)c(=O)c2c(C)c(-c3ncco3)sc12.COc1ccccc1[C@H](Cc1c(Br)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC(C)C.COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c1nc(-c1ncco1)n2C)OC(C)C
• InChI: InChI=1S/C28H31BrN2O5S.C26H31N5O6.2C23H22N2O4S/c1-15(2)36-21(18-10-8-9-11-20(18)34-7)14-19-24-22(16(3)23(37-24)26-30-12-13-35-26)27(33)31(25(19)29)28(5,6)17(4)32;1-15(2)37-19(17-10-8-9-11-18(17)35-7)14-30-21-20(29(6)22(28-21)23-27-12-13-36-23)24(33)31(25(30)34)26(4,5)16(3)32;2*1-14(26)12-25-13-17(9-8-16-6-4-5-7-18(16)28-3)21-19(23(25)27)15(2)20(30-21)22-24-10-11-29-22/h8-13,15,21H,14H2,1-7H3;8-13,15,19H,14H2,1-7H3;2*4-7,10-11,13H,8-9,12H2,1-3H3/t21-;19-;;/m00../s1
• InChIKey: IHGIOWANEZDWGL-PCDIMWRUSA-N
• XLogP: 18.70
• TPSA: 355.60 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.11
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione?

The IUPAC name of 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione (CID 158698682) is 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione.

What is the SMILES notation for 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione?

The canonical SMILES for 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione is COc1ccccc1CCc1cn(CC(C)=O)c(=O)c2c(C)c(-c3ncco3)sc12.COc1ccccc1CCc1cn(CC(C)=O)c(=O)c2c(C)c(-c3ncco3)sc12.COc1ccccc1[C@H](Cc1c(Br)n(C(C)(C)C(C)=O)c(=O)c2c(C)c(-c3ncco3)sc12)OC(C)C.COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(C)=O)c(=O)c2c1nc(-c1ncco1)n2C)OC(C)C.

What is the InChIKey of 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione?

The InChIKey is IHGIOWANEZDWGL-PCDIMWRUSA-N. The full InChI is InChI=1S/C28H31BrN2O5S.C26H31N5O6.2C23H22N2O4S/c1-15(2)36-21(18-10-8-9-11-20(18)34-7)14-19-24-22(16(3)23(37-24)26-30-12-13-35-26)27(33)31(25(19)29)28(5,6)17(4)32;1-15(2)37-19(17-10-8-9-11-18(17)35-7)14-30-21-20(29(6)22(28-21)23-27-12-13-36-23)24(33)31(25(30)34)26(4,5)16(3)32;2*1-14(26)12-25-13-17(9-8-16-6-4-5-7-18(16)28-3)21-19(23(25)27)15(2)20(30-21)22-24-10-11-29-22/h8-13,15,21H,14H2,1-7H3;8-13,15,19H,14H2,1-7H3;2*4-7,10-11,13H,8-9,12H2,1-3H3/t21-;19-;;/m00../s1.

What are the key properties of 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione?

6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione has a molecular weight of 1942.11 g/mol, XLogP of 18.70, 32 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-3-methyl-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)thieno[3,2-c]pyridin-4-one;bis(7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-5-(2-oxopropyl)thieno[3,2-c]pyridin-4-one);3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-1-(2-methyl-3-oxobutan-2-yl)-8-(1,3-oxazol-2-yl)purine-2,6-dione is sourced from PubChem (CID 158698682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).