2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid

C28H35FIN7O5S2 — CID 145319685

About 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid (PubChem CID 145319685) has the molecular formula C28H35FIN7O5S2 and a molecular weight of 759.67 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid.

Molecular Properties

• Compound Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid
• PubChem CID: 145319685
• Molecular Formula: C28H35FIN7O5S2
• Molecular Weight: 759.67 g/mol
• Exact Mass: 759.12
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.N#CCCO.SI
• InChI: InChI=1S/C25H29FN6O4S.C3H5NO.HIS/c1-14(2)29-23(34)25(4,5)31-20(33)19-15(3)21(32-27-10-11-28-32)37-22(19)30(24(31)35)12-9-16-13-17(26)7-8-18(16)36-6;4-2-1-3-5;1-2/h7-8,10-11,13-14H,9,12H2,1-6H3,(H,29,34);5H,1,3H2;2H
• InChIKey: XCAHPUARWLHIQG-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 157.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid?

The IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid (CID 145319685) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid.

What is the SMILES notation for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid?

The canonical SMILES for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid is COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.N#CCCO.SI.

What is the InChIKey of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid?

The InChIKey is XCAHPUARWLHIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S.C3H5NO.HIS/c1-14(2)29-23(34)25(4,5)31-20(33)19-15(3)21(32-27-10-11-28-32)37-22(19)30(24(31)35)12-9-16-13-17(26)7-8-18(16)36-6;4-2-1-3-5;1-2/h7-8,10-11,13-14H,9,12H2,1-6H3,(H,29,34);5H,1,3H2;2H.

What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid?

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid has a molecular weight of 759.67 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide;3-hydroxypropanenitrile;thiohypoiodous acid is sourced from PubChem (CID 145319685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).