2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide

C28H33FN6O5S — CID 129176595

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide (PubChem CID 129176595) has the molecular formula C28H33FN6O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide
• PubChem CID: 129176595
• Molecular Formula: C28H33FN6O5S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide
• SMILES: C=CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC(C)C)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C28H33FN6O5S/c1-8-11-30-26(37)28(5,6)34-23(36)22-17(4)24(35-31-12-13-32-35)41-25(22)33(27(34)38)15-21(40-16(2)3)19-14-18(29)9-10-20(19)39-7/h8-10,12-14,16,21H,1,11,15H2,2-7H3,(H,30,37)/t21-/m0/s1
• InChIKey: VAYAUPHBCPNQCE-NRFANRHFSA-N
• XLogP: 3.47
• TPSA: 122.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide (CID 129176595) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)(C)n1c(=O)c2c(C)c(-n3nccn3)sc2n(C[C@H](OC(C)C)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide?

The InChIKey is VAYAUPHBCPNQCE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33FN6O5S/c1-8-11-30-26(37)28(5,6)34-23(36)22-17(4)24(35-31-12-13-32-35)41-25(22)33(27(34)38)15-21(40-16(2)3)19-14-18(29)9-10-20(19)39-7/h8-10,12-14,16,21H,1,11,15H2,2-7H3,(H,30,37)/t21-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide?

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide has a molecular weight of 584.67 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 129176595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).