methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

C31H28ClFN4O5S — CID 169178301

About methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate

methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 169178301) has the molecular formula C31H28ClFN4O5S and a molecular weight of 623.11 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• PubChem CID: 169178301
• Molecular Formula: C31H28ClFN4O5S
• Molecular Weight: 623.11 g/mol
• Exact Mass: 622.15
• IUPAC Name: methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
• SMILES: COC(=O)c1cc2c(nc(CC3CC=C(c4ncc(F)c(OCc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1
• InChI: InChI=1S/C31H28ClFN4O5S/c1-39-31(38)25-13-24-30(43-25)35-26(37(24)15-20-8-10-40-20)12-17-2-4-18(5-3-17)28-34-14-23(33)29(36-28)42-16-19-6-7-22(32)21-9-11-41-27(19)21/h4,6-7,9,11,13-14,17,20H,2-3,5,8,10,12,15-16H2,1H3/t17?,20-/m0/s1
• InChIKey: LUNDLMPNWQMKCA-OZBJMMHXSA-N
• XLogP: 7.01
• TPSA: 101.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.11
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate (CID 169178301) is methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(CC3CC=C(c4ncc(F)c(OCc5ccc(Cl)c6ccoc56)n4)CC3)n2C[C@@H]2CCO2)s1.

What is the InChIKey of methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

The InChIKey is LUNDLMPNWQMKCA-OZBJMMHXSA-N. The full InChI is InChI=1S/C31H28ClFN4O5S/c1-39-31(38)25-13-24-30(43-25)35-26(37(24)15-20-8-10-40-20)12-17-2-4-18(5-3-17)28-34-14-23(33)29(36-28)42-16-19-6-7-22(32)21-9-11-41-27(19)21/h4,6-7,9,11,13-14,17,20H,2-3,5,8,10,12,15-16H2,1H3/t17?,20-/m0/s1.

What are the key properties of methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate?

methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 623.11 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[4-[(4-chloro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 169178301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).