1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C25H27FN4O7S — CID 175166422

About 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175166422) has the molecular formula C25H27FN4O7S and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 175166422
• Molecular Formula: C25H27FN4O7S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.16
• IUPAC Name: 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CCNC(=O)[C@@H](C)n1c(=O)c2c(C)c(C(=O)O)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C25H27FN4O7S/c1-5-28-21(31)14(3)30-22(32)19-13(2)20(24(33)34)38-23(19)29(25(30)35)12-18(37-10-6-9-27)16-11-15(26)7-8-17(16)36-4/h7-8,11,14,18H,5-6,10,12H2,1-4H3,(H,28,31)(H,33,34)/t14-,18+/m1/s1
• InChIKey: MABGFVWAUCASRA-KDOFPFPSSA-N
• XLogP: 2.75
• TPSA: 152.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 175166422) is 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is CCNC(=O)[C@@H](C)n1c(=O)c2c(C)c(C(=O)O)sc2n(C[C@H](OCCC#N)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is MABGFVWAUCASRA-KDOFPFPSSA-N. The full InChI is InChI=1S/C25H27FN4O7S/c1-5-28-21(31)14(3)30-22(32)19-13(2)20(24(33)34)38-23(19)29(25(30)35)12-18(37-10-6-9-27)16-11-15(26)7-8-17(16)36-4/h7-8,11,14,18H,5-6,10,12H2,1-4H3,(H,28,31)(H,33,34)/t14-,18+/m1/s1.

What are the key properties of 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?

1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 546.58 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175166422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).