methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C26H29FN6O4S — CID 169178239

About methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 169178239) has the molecular formula C26H29FN6O4S and a molecular weight of 540.62 g/mol. Its IUPAC name is methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• PubChem CID: 169178239
• Molecular Formula: C26H29FN6O4S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.20
• IUPAC Name: methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• SMILES: CCn1cncc1Cn1c(CC2CC=C(c3ncc(F)c(OCOC)n3)CC2)nc2sc(C(=O)OC)cc21
• InChI: InChI=1S/C26H29FN6O4S/c1-4-32-14-28-11-18(32)13-33-20-10-21(26(34)36-3)38-25(20)30-22(33)9-16-5-7-17(8-6-16)23-29-12-19(27)24(31-23)37-15-35-2/h7,10-12,14,16H,4-6,8-9,13,15H2,1-3H3
• InChIKey: OBCFXJRMLDUEGJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 106.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The IUPAC name of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 169178239) is methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

What is the SMILES notation for methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The canonical SMILES for methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is CCn1cncc1Cn1c(CC2CC=C(c3ncc(F)c(OCOC)n3)CC2)nc2sc(C(=O)OC)cc21.

What is the InChIKey of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The InChIKey is OBCFXJRMLDUEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O4S/c1-4-32-14-28-11-18(32)13-33-20-10-21(26(34)36-3)38-25(20)30-22(33)9-16-5-7-17(8-6-16)23-29-12-19(27)24(31-23)37-15-35-2/h7,10-12,14,16H,4-6,8-9,13,15H2,1-3H3.

What are the key properties of methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(3-ethylimidazol-4-yl)methyl]-2-[[4-[5-fluoro-4-(methoxymethoxy)pyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 169178239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).