(3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole

C18H20N2S — CID 102257422

IUPAC(3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESc1ccc(CN2C(c3cccs3)=N[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C18H20N2S/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-18(20)17-11-6-12-21-17/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2/t15-,16-/m1/s1
InChIKeyMLKRDIATZPTNDE-HZPDHXFCSA-N
MW296.44 g/mol
LogP4.32
Rot. Bonds3

About (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole

(3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole (PubChem CID 102257422) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name(3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole
PubChem CID102257422
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name(3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESc1ccc(CN2C(c3cccs3)=N[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C18H20N2S/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-18(20)17-11-6-12-21-17/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2/t15-,16-/m1/s1
InChIKeyMLKRDIATZPTNDE-HZPDHXFCSA-N
XLogP4.32
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole (CID 102257422) is (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole is c1ccc(CN2C(c3cccs3)=N[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The InChIKey is MLKRDIATZPTNDE-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-7-14(8-3-1)13-20-16-10-5-4-9-15(16)19-18(20)17-11-6-12-21-17/h1-3,6-8,11-12,15-16H,4-5,9-10,13H2/t15-,16-/m1/s1.
What are the key properties of (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole?
(3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole has a molecular weight of 296.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-benzyl-2-thiophen-2-yl-3a,4,5,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 102257422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).