diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C19H27N3O4S — CID 51925888

IUPACdiethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CSC2=N[C@@H]3CCCC[C@H]3N2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H27N3O4S/c1-4-25-17(23)15-11(3)16(18(24)26-5-2)20-14(15)10-27-19-21-12-8-6-7-9-13(12)22-19/h12-13,20H,4-10H2,1-3H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyRZNXRLUVIKAMLU-CHWSQXEVSA-N
MW393.51 g/mol
LogP3.18
Rot. Bonds6

About diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 51925888) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID51925888
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Namediethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CSC2=N[C@@H]3CCCC[C@H]3N2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H27N3O4S/c1-4-25-17(23)15-11(3)16(18(24)26-5-2)20-14(15)10-27-19-21-12-8-6-7-9-13(12)22-19/h12-13,20H,4-10H2,1-3H3,(H,21,22)/t12-,13-/m1/s1
InChIKeyRZNXRLUVIKAMLU-CHWSQXEVSA-N
XLogP3.18
TPSA92.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 51925888) is diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(CSC2=N[C@@H]3CCCC[C@H]3N2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is RZNXRLUVIKAMLU-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-4-25-17(23)15-11(3)16(18(24)26-5-2)20-14(15)10-27-19-21-12-8-6-7-9-13(12)22-19/h12-13,20H,4-10H2,1-3H3,(H,21,22)/t12-,13-/m1/s1.
What are the key properties of diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 393.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 51925888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).