1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one

C30H27FN2O3S — CID 167535859

IUPAC1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(O)cccc4F)nc4cc(C(=O)CC)ccc43)C2)s1
InChIInChI=1S/C30H27FN2O3S/c1-3-21-12-14-28(37-21)27(36)16-18-7-5-8-20(15-18)33-24-13-11-19(25(34)4-2)17-23(24)32-30(33)29-22(31)9-6-10-26(29)35/h1,6,9-14,17-18,20,35H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1
InChIKeyITCGZEZCHGPILU-QUCCMNQESA-N
MW514.62 g/mol
LogP7.19
Rot. Bonds7

About 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one

1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one (PubChem CID 167535859) has the molecular formula C30H27FN2O3S and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one
PubChem CID167535859
Molecular FormulaC30H27FN2O3S
Molecular Weight514.62 g/mol
Exact Mass514.17
IUPAC Name1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one
SMILESC#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(O)cccc4F)nc4cc(C(=O)CC)ccc43)C2)s1
InChIInChI=1S/C30H27FN2O3S/c1-3-21-12-14-28(37-21)27(36)16-18-7-5-8-20(15-18)33-24-13-11-19(25(34)4-2)17-23(24)32-30(33)29-22(31)9-6-10-26(29)35/h1,6,9-14,17-18,20,35H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1
InChIKeyITCGZEZCHGPILU-QUCCMNQESA-N
XLogP7.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-Thiophen-2-ylmethyl-1-(2-trifluoromethyl-cyclohexyl)-1H-benzoimidazole-5-carboxylic acid
CID 86714451
1-Cyclohexyl-2-[2-fluoro-3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
CID 135814976
1-Cyclohexyl-2-[3-[[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]methyl]-4-hydroxyphenyl]benzimidazole-5-carboxylic acid
CID 135850849
(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butanoic acid
CID 157324925
(2R)-2-benzyl-4-oxo-4-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]butanoic acid
CID 158529022
(4R)-6-methyl-4-[2-oxo-2-[2-(thiophen-2-ylmethyl)-1-[2-(trifluoromethyl)cyclohexyl]benzimidazol-5-yl]ethyl]heptanoic acid
CID 160235414
5-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)phenyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 166885398

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one?
The IUPAC name of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one (CID 167535859) is 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one?
The canonical SMILES for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4c(O)cccc4F)nc4cc(C(=O)CC)ccc43)C2)s1.
What is the InChIKey of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one?
The InChIKey is ITCGZEZCHGPILU-QUCCMNQESA-N. The full InChI is InChI=1S/C30H27FN2O3S/c1-3-21-12-14-28(37-21)27(36)16-18-7-5-8-20(15-18)33-24-13-11-19(25(34)4-2)17-23(24)32-30(33)29-22(31)9-6-10-26(29)35/h1,6,9-14,17-18,20,35H,4-5,7-8,15-16H2,2H3/t18-,20+/m1/s1.
What are the key properties of 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one?
1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one has a molecular weight of 514.62 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-(2-fluoro-6-hydroxyphenyl)benzimidazol-5-yl]propan-1-one is sourced from PubChem (CID 167535859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).