[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate

C21H30N2O3S — CID 6961706

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCOc1ccc2nc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[nH]c2c1
InChIInChI=1S/C21H30N2O3S/c1-5-25-15-7-9-17-18(11-15)23-21(22-17)27-12-20(24)26-19-10-14(4)6-8-16(19)13(2)3/h7,9,11,13-14,16,19H,5-6,8,10,12H2,1-4H3,(H,22,23)/t14-,16+,19-/m1/s1
InChIKeyGRSXKDRCOBANSZ-SIXWZSSISA-N
MW390.55 g/mol
LogP5.06
Rot. Bonds7

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate (PubChem CID 6961706) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate
PubChem CID6961706
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate
SMILESCCOc1ccc2nc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[nH]c2c1
InChIInChI=1S/C21H30N2O3S/c1-5-25-15-7-9-17-18(11-15)23-21(22-17)27-12-20(24)26-19-10-14(4)6-8-16(19)13(2)3/h7,9,11,13-14,16,19H,5-6,8,10,12H2,1-4H3,(H,22,23)/t14-,16+,19-/m1/s1
InChIKeyGRSXKDRCOBANSZ-SIXWZSSISA-N
XLogP5.06
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate (CID 6961706) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate is CCOc1ccc2nc(SCC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)[nH]c2c1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate?
The InChIKey is GRSXKDRCOBANSZ-SIXWZSSISA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-5-25-15-7-9-17-18(11-15)23-21(22-17)27-12-20(24)26-19-10-14(4)6-8-16(19)13(2)3/h7,9,11,13-14,16,19H,5-6,8,10,12H2,1-4H3,(H,22,23)/t14-,16+,19-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate has a molecular weight of 390.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 6961706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).