2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C54H61N7O15S2 — CID 123870501

About 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 123870501) has the molecular formula C54H61N7O15S2 and a molecular weight of 1112.25 g/mol. Its IUPAC name is 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 123870501
• Molecular Formula: C54H61N7O15S2
• Molecular Weight: 1112.25 g/mol
• Exact Mass: 1111.37
• IUPAC Name: 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: CCOc1cc(CC(C)(C(=O)NCCO)n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC(C)C)c3ccccc3OC)c2=O)ccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
• InChI: InChI=1S/C54H61N7O15S2/c1-10-72-36-25-32(15-16-34(36)37(73-24-21-63)27-58-47-39(30(4)41(77-47)43-55-18-22-74-43)45(64)60(51(58)69)53(6,7)50(67)68)26-54(8,49(66)57-17-20-62)61-46(65)40-31(5)42(44-56-19-23-75-44)78-48(40)59(52(61)70)28-38(76-29(2)3)33-13-11-12-14-35(33)71-9/h11-16,18-19,22-23,25,29,37-38,62-63H,10,17,20-21,24,26-28H2,1-9H3,(H,57,66)(H,67,68)
• InChIKey: HLQIEXKXUDOEHS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 283.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.25
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 123870501) is 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is CCOc1cc(CC(C)(C(=O)NCCO)n2c(=O)c3c(C)c(-c4ncco4)sc3n(CC(OC(C)C)c3ccccc3OC)c2=O)ccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO.

What is the InChIKey of 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is HLQIEXKXUDOEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N7O15S2/c1-10-72-36-25-32(15-16-34(36)37(73-24-21-63)27-58-47-39(30(4)41(77-47)43-55-18-22-74-43)45(64)60(51(58)69)53(6,7)50(67)68)26-54(8,49(66)57-17-20-62)61-46(65)40-31(5)42(44-56-19-23-75-44)78-48(40)59(52(61)70)28-38(76-29(2)3)33-13-11-12-14-35(33)71-9/h11-16,18-19,22-23,25,29,37-38,62-63H,10,17,20-21,24,26-28H2,1-9H3,(H,57,66)(H,67,68).

What are the key properties of 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 1112.25 g/mol, XLogP of 5.90, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-ethoxy-4-[3-(2-hydroxyethylamino)-2-[1-[2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methyl-3-oxopropyl]phenyl]-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123870501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).