methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate

C28H24FN3O3S — CID 167552216

IUPACmethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)OC)ccc43)C2)s1
InChIInChI=1S/C28H24FN3O3S/c1-3-20-10-12-25(36-20)24(33)15-17-6-4-7-19(14-17)32-23-11-9-18(28(34)35-2)16-22(23)31-27(32)26-21(29)8-5-13-30-26/h1,5,8-13,16-17,19H,4,6-7,14-15H2,2H3/t17-,19+/m1/s1
InChIKeyLFQUHVSCJYFVGY-MJGOQNOKSA-N
MW501.58 g/mol
LogP6.07
Rot. Bonds6

About methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate

methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate (PubChem CID 167552216) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate
PubChem CID167552216
Molecular FormulaC28H24FN3O3S
Molecular Weight501.58 g/mol
Exact Mass501.15
IUPAC Namemethyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)OC)ccc43)C2)s1
InChIInChI=1S/C28H24FN3O3S/c1-3-20-10-12-25(36-20)24(33)15-17-6-4-7-19(14-17)32-23-11-9-18(28(34)35-2)16-22(23)31-27(32)26-21(29)8-5-13-30-26/h1,5,8-13,16-17,19H,4,6-7,14-15H2,2H3/t17-,19+/m1/s1
InChIKeyLFQUHVSCJYFVGY-MJGOQNOKSA-N
XLogP6.07
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
Ethyl 1-ethyl-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzimidazole-5-carboxylate
CID 2999624
Methyl 6-(benzimidazol-1-yl)-4,5,7-trifluoro-1-benzothiophene-2-carboxylate
CID 127037017
1-Cyclohexyl-2-thien-2-YL-1H-benzimidazole-5-carboxylic acid
CID 491103
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(3-thienyl)-
CID 491116
Ethyl 4-(3-{3-[(thiophen-2-YL)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamido)benzoate
CID 16009266
Methyl 1-benzyl-2-[2-(2-pyridyl)ethyl]benzimidazole-5-carboxylate
CID 46913123
1H-Benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-(5-methyl-2-thienyl)-
CID 491105
1-Cyclohexyl-2-(5-ethyl-thiophen-2-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44386464
2-(5-Carboxy-thiophen-2-yl)-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 44386513
Methyl 1-methyl-2-[2-(2-pyridyl)ethyl]benzimidazole-5-carboxylate
CID 49799762
US10179123, Example 2-15
CID 124187965

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate (CID 167552216) is methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ncccc4F)nc4cc(C(=O)OC)ccc43)C2)s1.
What is the InChIKey of methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate?
The InChIKey is LFQUHVSCJYFVGY-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c1-3-20-10-12-25(36-20)24(33)15-17-6-4-7-19(14-17)32-23-11-9-18(28(34)35-2)16-22(23)31-27(32)26-21(29)8-5-13-30-26/h1,5,8-13,16-17,19H,4,6-7,14-15H2,2H3/t17-,19+/m1/s1.
What are the key properties of methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate?
methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate has a molecular weight of 501.58 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(3-fluoro-2-pyridinyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 167552216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).