methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride

C25H23ClN4O2S — CID 25186533

IUPACmethyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2sc(-c3nc4ccc(/C(N)=N/C(C)C)cc4[nH]3)cc2c2ccccc12.Cl
InChIInChI=1S/C25H22N4O2S.ClH/c1-13(2)27-23(26)14-8-9-19-20(10-14)29-24(28-19)22-11-17-15-6-4-5-7-16(15)18(25(30)31-3)12-21(17)32-22;/h4-13H,1-3H3,(H2,26,27)(H,28,29);1H
InChIKeyZQGYOOXDDHWVDU-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.92
Rot. Bonds4

About methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride

methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride (PubChem CID 25186533) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride
PubChem CID25186533
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Namemethyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2sc(-c3nc4ccc(/C(N)=N/C(C)C)cc4[nH]3)cc2c2ccccc12.Cl
InChIInChI=1S/C25H22N4O2S.ClH/c1-13(2)27-23(26)14-8-9-19-20(10-14)29-24(28-19)22-11-17-15-6-4-5-7-16(15)18(25(30)31-3)12-21(17)32-22;/h4-13H,1-3H3,(H2,26,27)(H,28,29);1H
InChIKeyZQGYOOXDDHWVDU-UHFFFAOYSA-N
XLogP5.92
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride (CID 25186533) is methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride is COC(=O)c1cc2sc(-c3nc4ccc(/C(N)=N/C(C)C)cc4[nH]3)cc2c2ccccc12.Cl.
What is the InChIKey of methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride?
The InChIKey is ZQGYOOXDDHWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S.ClH/c1-13(2)27-23(26)14-8-9-19-20(10-14)29-24(28-19)22-11-17-15-6-4-5-7-16(15)18(25(30)31-3)12-21(17)32-22;/h4-13H,1-3H3,(H2,26,27)(H,28,29);1H.
What are the key properties of methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride?
methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride has a molecular weight of 479.01 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]benzo[e][1]benzothiole-5-carboxylate;hydrochloride is sourced from PubChem (CID 25186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).