3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C84H93BrN10O23S3 — CID 158156948

About 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 158156948) has the molecular formula C84H93BrN10O23S3 and a molecular weight of 1786.82 g/mol. Its IUPAC name is 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 158156948
• Molecular Formula: C84H93BrN10O23S3
• Molecular Weight: 1786.82 g/mol
• Exact Mass: 1784.48
• IUPAC Name: 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3cnco3)sc21)OC1CCOCC1.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-n3cncn3)sc21)OC1CCOCC1.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCCOC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C29H33N5O7S.C28H29N3O8S.C27H31BrN2O8S/c1-18-23-24(35)34(29(27(36)37)11-5-6-12-29)28(38)32(26(23)42-25(18)33-17-30-16-31-33)15-22(41-19-9-13-40-14-10-19)20-7-3-4-8-21(20)39-2;1-16-22-24(32)31(28(9-10-28)26(33)34)27(35)30(25(22)40-23(16)20-13-29-15-38-20)14-21(39-17-7-11-37-12-8-17)18-5-3-4-6-19(18)36-2;1-16-21-23(31)30(27(25(32)33)10-5-11-37-15-27)26(34)29(24(21)39-22(16)28)14-20(38-17-8-12-36-13-9-17)18-6-3-4-7-19(18)35-2/h3-4,7-8,16-17,19,22H,5-6,9-15H2,1-2H3,(H,36,37);3-6,13,15,17,21H,7-12,14H2,1-2H3,(H,33,34);3-4,6-7,17,20H,5,8-15H2,1-2H3,(H,32,33)/t22-;21-;20-,27?/m000/s1
• InChIKey: FVUPHCZWYLEIAE-KNDRHDPQSA-N
• XLogP: 10.95
• TPSA: 392.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1786.82
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 158156948) is 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3cnco3)sc21)OC1CCOCC1.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCCC2)c(=O)c2c(C)c(-n3cncn3)sc21)OC1CCOCC1.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CCCOC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

What is the InChIKey of 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is FVUPHCZWYLEIAE-KNDRHDPQSA-N. The full InChI is InChI=1S/C29H33N5O7S.C28H29N3O8S.C27H31BrN2O8S/c1-18-23-24(35)34(29(27(36)37)11-5-6-12-29)28(38)32(26(23)42-25(18)33-17-30-16-31-33)15-22(41-19-9-13-40-14-10-19)20-7-3-4-8-21(20)39-2;1-16-22-24(32)31(28(9-10-28)26(33)34)27(35)30(25(22)40-23(16)20-13-29-15-38-20)14-21(39-17-7-11-37-12-8-17)18-5-3-4-6-19(18)36-2;1-16-21-23(31)30(27(25(32)33)10-5-11-37-15-27)26(34)29(24(21)39-22(16)28)14-20(38-17-8-12-36-13-9-17)18-6-3-4-7-19(18)35-2/h3-4,7-8,16-17,19,22H,5-6,9-15H2,1-2H3,(H,36,37);3-6,13,15,17,21H,7-12,14H2,1-2H3,(H,33,34);3-4,6-7,17,20H,5,8-15H2,1-2H3,(H,32,33)/t22-;21-;20-,27?/m000/s1.

What are the key properties of 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 1786.82 g/mol, XLogP of 10.95, 26 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]oxane-3-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(1,2,4-triazol-1-yl)thieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-5-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158156948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).