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

C30H35FN6O6S — CID 129165760

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide (PubChem CID 129165760) has the molecular formula C30H35FN6O6S and a molecular weight of 626.71 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide
• PubChem CID: 129165760
• Molecular Formula: C30H35FN6O6S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.23
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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](OC2CCOCC2)c2cc(F)ccc2OC)c1=O
• InChI: InChI=1S/C30H35FN6O6S/c1-6-11-32-28(39)30(3,4)36-25(38)24-18(2)26(37-33-12-13-34-37)44-27(24)35(29(36)40)17-23(43-20-9-14-42-15-10-20)21-16-19(31)7-8-22(21)41-5/h6-8,12-13,16,20,23H,1,9-11,14-15,17H2,2-5H3,(H,32,39)/t23-/m0/s1
• InChIKey: ZRHQTSHJJUGUCC-QHCPKHFHSA-N
• XLogP: 3.24
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-prop-2-enylpropanamide (CID 129165760) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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](OC2CCOCC2)c2cc(F)ccc2OC)c1=O.

What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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 ZRHQTSHJJUGUCC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H35FN6O6S/c1-6-11-32-28(39)30(3,4)36-25(38)24-18(2)26(37-33-12-13-34-37)44-27(24)35(29(36)40)17-23(43-20-9-14-42-15-10-20)21-16-19(31)7-8-22(21)41-5/h6-8,12-13,16,20,23H,1,9-11,14-15,17H2,2-5H3,(H,32,39)/t23-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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-(oxan-4-yloxy)ethyl]-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 626.71 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-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 129165760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).