1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C112H125BrN10O30S4 — CID 157084162

About 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 157084162) has the molecular formula C112H125BrN10O30S4 and a molecular weight of 2299.44 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 157084162
• Molecular Formula: C112H125BrN10O30S4
• Molecular Weight: 2299.44 g/mol
• Exact Mass: 2296.66
• IUPAC Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• SMILES: COCc1sc2c(c1C)c(=O)n(C1(C(=O)O)CCCC1)c(=O)n2C[C@H](CC1CCOCC1)c1ccccc1OC.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1[C@@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C30H38N2O7S.C29H31N3O8S.C28H29N3O8S.C25H27BrN2O7S/c1-19-24(18-37-2)40-27-25(19)26(33)32(30(28(34)35)12-6-7-13-30)29(36)31(27)17-21(16-20-10-14-39-15-11-20)22-8-4-5-9-23(22)38-3;1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2;1-16-21-24(32)31(28(9-10-28)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-7-12-37-13-8-17)18-5-3-4-6-19(18)36-2;1-14-19-21(29)28(25(9-10-25)23(30)31)24(32)27(22(19)36-20(14)26)13-18(35-15-7-11-34-12-8-15)16-5-3-4-6-17(16)33-2/h4-5,8-9,20-21H,6-7,10-18H2,1-3H3,(H,34,35);3-4,6-7,12,15,18,21H,5,8-11,13-14,16H2,1-2H3,(H,34,35);3-6,11,14,17,20H,7-10,12-13,15H2,1-2H3,(H,33,34);3-6,15,18H,7-13H2,1-2H3,(H,30,31)/t21-;;20-;18-/m0.10/s1
• InChIKey: ADWYEASHSBLDQD-ISWODOBPSA-N
• XLogP: 16.26
• TPSA: 488.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.44
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

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

The IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 157084162) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is COCc1sc2c(c1C)c(=O)n(C1(C(=O)O)CCCC1)c(=O)n2C[C@H](CC1CCOCC1)c1ccccc1OC.COc1ccccc1C(Cn1c(=O)n(C2(C(=O)O)CCC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1[C@@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.COc1ccccc1[C@H](Cn1c(=O)n(C2(C(=O)O)CC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

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

The InChIKey is ADWYEASHSBLDQD-ISWODOBPSA-N. The full InChI is InChI=1S/C30H38N2O7S.C29H31N3O8S.C28H29N3O8S.C25H27BrN2O7S/c1-19-24(18-37-2)40-27-25(19)26(33)32(30(28(34)35)12-6-7-13-30)29(36)31(27)17-21(16-20-10-14-39-15-11-20)22-8-4-5-9-23(22)38-3;1-17-22-25(33)32(29(27(34)35)10-5-11-29)28(36)31(26(22)41-23(17)24-30-12-15-39-24)16-21(40-18-8-13-38-14-9-18)19-6-3-4-7-20(19)37-2;1-16-21-24(32)31(28(9-10-28)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-7-12-37-13-8-17)18-5-3-4-6-19(18)36-2;1-14-19-21(29)28(25(9-10-25)23(30)31)24(32)27(22(19)36-20(14)26)13-18(35-15-7-11-34-12-8-15)16-5-3-4-6-17(16)33-2/h4-5,8-9,20-21H,6-7,10-18H2,1-3H3,(H,34,35);3-4,6-7,12,15,18,21H,5,8-11,13-14,16H2,1-2H3,(H,34,35);3-6,11,14,17,20H,7-10,12-13,15H2,1-2H3,(H,33,34);3-6,15,18H,7-13H2,1-2H3,(H,30,31)/t21-;;20-;18-/m0.10/s1.

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

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 2299.44 g/mol, XLogP of 16.26, 36 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid;1-[6-(methoxymethyl)-1-[(2R)-2-(2-methoxyphenyl)-3-(oxan-4-yl)propyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid;1-[1-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutane-1-carboxylic acid;1-[1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157084162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).