2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

C34H35N3O7S — CID 172763749

About 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 172763749) has the molecular formula C34H35N3O7S and a molecular weight of 629.74 g/mol. Its IUPAC name is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 172763749
• Molecular Formula: C34H35N3O7S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.22
• IUPAC Name: 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCC(Oc2ccccc2)CC1)c1ccccc1
• InChI: InChI=1S/C34H35N3O7S/c1-21-27-30(38)37(34(2,3)32(39)40)33(41)36(31(27)45-28(21)29-35-18-19-42-29)20-26(22-10-6-4-7-11-22)44-25-16-14-24(15-17-25)43-23-12-8-5-9-13-23/h4-13,18-19,24-26H,14-17,20H2,1-3H3,(H,39,40)/t24?,25?,26-/m0/s1
• InChIKey: MAPPZGYTXNILPS-WNMGUVTHSA-N
• XLogP: 6.16
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 172763749) is 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1c(-c2ncco2)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@H](OC1CCC(Oc2ccccc2)CC1)c1ccccc1.

What is the InChIKey of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is MAPPZGYTXNILPS-WNMGUVTHSA-N. The full InChI is InChI=1S/C34H35N3O7S/c1-21-27-30(38)37(34(2,3)32(39)40)33(41)36(31(27)45-28(21)29-35-18-19-42-29)20-26(22-10-6-4-7-11-22)44-25-16-14-24(15-17-25)43-23-12-8-5-9-13-23/h4-13,18-19,24-26H,14-17,20H2,1-3H3,(H,39,40)/t24?,25?,26-/m0/s1.

What are the key properties of 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 629.74 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[(2R)-2-(4-phenoxycyclohexyl)oxy-2-phenylethyl]thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 172763749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).