methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate

C18H20FN5O2S — CID 156530210

IUPACmethyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate
SMILESCNc1cc(C(=O)OC)c2nc(-c3nn(SF)c4c3CC(C)CC4)[nH]c2c1
InChIInChI=1S/C18H20FN5O2S/c1-9-4-5-14-11(6-9)16(23-24(14)27-19)17-21-13-8-10(20-2)7-12(15(13)22-17)18(25)26-3/h7-9,20H,4-6H2,1-3H3,(H,21,22)
InChIKeyJEWBHAURDYDHCD-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate

methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate (PubChem CID 156530210) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate
PubChem CID156530210
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate
SMILESCNc1cc(C(=O)OC)c2nc(-c3nn(SF)c4c3CC(C)CC4)[nH]c2c1
InChIInChI=1S/C18H20FN5O2S/c1-9-4-5-14-11(6-9)16(23-24(14)27-19)17-21-13-8-10(20-2)7-12(15(13)22-17)18(25)26-3/h7-9,20H,4-6H2,1-3H3,(H,21,22)
InChIKeyJEWBHAURDYDHCD-UHFFFAOYSA-N
XLogP3.76
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate (CID 156530210) is methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate is CNc1cc(C(=O)OC)c2nc(-c3nn(SF)c4c3CC(C)CC4)[nH]c2c1.
What is the InChIKey of methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate?
The InChIKey is JEWBHAURDYDHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-9-4-5-14-11(6-9)16(23-24(14)27-19)17-21-13-8-10(20-2)7-12(15(13)22-17)18(25)26-3/h7-9,20H,4-6H2,1-3H3,(H,21,22).
What are the key properties of methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate?
methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 156530210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).