1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C25H29BrN2O7S — CID 166596424

About 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 166596424) has the molecular formula C25H29BrN2O7S and a molecular weight of 581.49 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 166596424
• Molecular Formula: C25H29BrN2O7S
• Molecular Weight: 581.49 g/mol
• Exact Mass: 580.09
• IUPAC Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[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(Br)SC21)OC1CCOCC1
• InChI: InChI=1S/C25H29BrN2O7S/c1-14-19-21(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/h3-6,15,18-19,22H,7-13H2,1-2H3,(H,30,31)/t18-,19?,22?/m0/s1
• InChIKey: ARYXOHMGZCFAPL-PGFLUOATSA-N
• XLogP: 4.13
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.49
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 166596424) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[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(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-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is ARYXOHMGZCFAPL-PGFLUOATSA-N. The full InChI is InChI=1S/C25H29BrN2O7S/c1-14-19-21(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/h3-6,15,18-19,22H,7-13H2,1-2H3,(H,30,31)/t18-,19?,22?/m0/s1.

What are the key properties of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydrothieno[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-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 581.49 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-dioxo-4a,7a-dihydrothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166596424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).