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;prop-2-en-1-ol;hydroiodide

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;prop-2-en-1-ol;hydroiodide

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;prop-2-en-1-ol;hydroiodide (PubChem CID 145319880) has the molecular formula C28H36FIN6O5S and a molecular weight of 714.60 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;prop-2-en-1-ol;hydroiodide.

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;prop-2-en-1-ol;hydroiodide
PubChem CID	145319880
Molecular Formula	C28H36FIN6O5S
Molecular Weight	714.60 g/mol
Exact Mass	714.15
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;prop-2-en-1-ol;hydroiodide
SMILES	C=CCO.COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.I
InChI	InChI=1S/C25H29FN6O4S.C3H6O.HI/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;1-2-3-4;/h7-8,10-11,13-14H,9,12H2,1-6H3,(H,29,34);2,4H,1,3H2;1H
InChIKey	AESPKNPAUDKMMT-UHFFFAOYSA-N
XLogP	3.55
TPSA	133.27 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

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;prop-2-en-1-ol;hydroiodide?

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;prop-2-en-1-ol;hydroiodide (CID 145319880) 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;prop-2-en-1-ol;hydroiodide.

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;prop-2-en-1-ol;hydroiodide?

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;prop-2-en-1-ol;hydroiodide is C=CCO.COc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.I.

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;prop-2-en-1-ol;hydroiodide?

The InChIKey is AESPKNPAUDKMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S.C3H6O.HI/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;1-2-3-4;/h7-8,10-11,13-14H,9,12H2,1-6H3,(H,29,34);2,4H,1,3H2;1H.

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;prop-2-en-1-ol;hydroiodide?

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;prop-2-en-1-ol;hydroiodide has a molecular weight of 714.60 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 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;prop-2-en-1-ol;hydroiodide is sourced from PubChem (CID 145319880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).