2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide

C33H42N4O7S — CID 145320140

About 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide

2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide (PubChem CID 145320140) has the molecular formula C33H42N4O7S and a molecular weight of 638.79 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide
• PubChem CID: 145320140
• Molecular Formula: C33H42N4O7S
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.28
• IUPAC Name: 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide
• SMILES: CCCNC(=O)C(C)(CC)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCC(O)CC2)c2ccccc2OC)c1=O
• InChI: InChI=1S/C33H42N4O7S/c1-6-16-35-31(40)33(4,7-2)37-29(39)26-20(3)27(28-34-17-18-43-28)45-30(26)36(32(37)41)19-25(23-10-8-9-11-24(23)42-5)44-22-14-12-21(38)13-15-22/h8-11,17-18,21-22,25,38H,6-7,12-16,19H2,1-5H3,(H,35,40)/t21?,22?,25-,33?/m0/s1
• InChIKey: YEQRUIQRUGLWPC-YMMBKVFESA-N
• XLogP: 4.91
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide?

The IUPAC name of 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide (CID 145320140) is 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide.

What is the SMILES notation for 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide?

The canonical SMILES for 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide is CCCNC(=O)C(C)(CC)n1c(=O)c2c(C)c(-c3ncco3)sc2n(C[C@H](OC2CCC(O)CC2)c2ccccc2OC)c1=O.

What is the InChIKey of 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide?

The InChIKey is YEQRUIQRUGLWPC-YMMBKVFESA-N. The full InChI is InChI=1S/C33H42N4O7S/c1-6-16-35-31(40)33(4,7-2)37-29(39)26-20(3)27(28-34-17-18-43-28)45-30(26)36(32(37)41)19-25(23-10-8-9-11-24(23)42-5)44-22-14-12-21(38)13-15-22/h8-11,17-18,21-22,25,38H,6-7,12-16,19H2,1-5H3,(H,35,40)/t21?,22?,25-,33?/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide?

2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide has a molecular weight of 638.79 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(4-hydroxycyclohexyl)oxy-2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylbutanamide is sourced from PubChem (CID 145320140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).