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

C26H34FIN6O6S2 — CID 145319812

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

ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid (PubChem CID 145319812) has the molecular formula C26H34FIN6O6S2 and a molecular weight of 736.63 g/mol. Its IUPAC name is ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid.

Molecular Properties

• Compound Name: ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid
• PubChem CID: 145319812
• Molecular Formula: C26H34FIN6O6S2
• Molecular Weight: 736.63 g/mol
• Exact Mass: 736.10
• IUPAC Name: ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid
• SMILES: COc1ccc(F)cc1CCn1c(=O)n(C(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.OCCO.SI
• InChI: InChI=1S/C24H27FN6O4S.C2H6O2.HIS/c1-13(2)28-20(32)15(4)30-21(33)19-14(3)22(31-26-9-10-27-31)36-23(19)29(24(30)34)11-8-16-12-17(25)6-7-18(16)35-5;3-1-2-4;1-2/h6-7,9-10,12-13,15H,8,11H2,1-5H3,(H,28,32);3-4H,1-2H2;2H
• InChIKey: VEJOCIGHFBHNJH-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 153.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
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 ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid?

The IUPAC name of ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid (CID 145319812) is ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid.

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

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

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

The InChIKey is VEJOCIGHFBHNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S.C2H6O2.HIS/c1-13(2)28-20(32)15(4)30-21(33)19-14(3)22(31-26-9-10-27-31)36-23(19)29(24(30)34)11-8-16-12-17(25)6-7-18(16)35-5;3-1-2-4;1-2/h6-7,9-10,12-13,15H,8,11H2,1-5H3,(H,28,32);3-4H,1-2H2;2H.

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

ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid has a molecular weight of 736.63 g/mol, XLogP of 2.83, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethane-1,2-diol;2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide;thiohypoiodous acid is sourced from PubChem (CID 145319812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).