methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate

C21H24FN3O2S — CID 141466115

IUPACmethyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1nc(-c1cc3c(s1)C(CC(C)C)NCC3)n2C
InChIInChI=1S/C21H24FN3O2S/c1-11(2)7-15-19-12(5-6-23-15)8-17(28-19)20-24-18-14(21(26)27-4)9-13(22)10-16(18)25(20)3/h8-11,15,23H,5-7H2,1-4H3
InChIKeyQETWPAMUIYYVGY-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.46
Rot. Bonds4

About methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate

methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate (PubChem CID 141466115) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate
PubChem CID141466115
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Namemethyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1nc(-c1cc3c(s1)C(CC(C)C)NCC3)n2C
InChIInChI=1S/C21H24FN3O2S/c1-11(2)7-15-19-12(5-6-23-15)8-17(28-19)20-24-18-14(21(26)27-4)9-13(22)10-16(18)25(20)3/h8-11,15,23H,5-7H2,1-4H3
InChIKeyQETWPAMUIYYVGY-UHFFFAOYSA-N
XLogP4.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate with MolForge

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Related Compounds

6-Fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxamide
CID 141466124
2-(7-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466125
2-(7-Tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1-methylbenzimidazole-4-carboxamide
CID 141466137
1-Ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxamide
CID 141466145
6-Fluoro-1-methyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxamide
CID 141466177
6-fluoro-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-1H-benzimidazole-4-carboxamide
CID 141466205
6-fluoro-2-(7-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466206
6-fluoro-2-(7-propyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466229
methyl 3-[[[4-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524948
methyl 3-[[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methylamino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 44524960
methyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534658
ethyl 2-[5-[(1-benzylpiperidin-4-yl)carbamoyl]thiophen-2-yl]-3H-benzimidazole-5-carboxylate
CID 44534881

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate (CID 141466115) is methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate is COC(=O)c1cc(F)cc2c1nc(-c1cc3c(s1)C(CC(C)C)NCC3)n2C.
What is the InChIKey of methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate?
The InChIKey is QETWPAMUIYYVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-11(2)7-15-19-12(5-6-23-15)8-17(28-19)20-24-18-14(21(26)27-4)9-13(22)10-16(18)25(20)3/h8-11,15,23H,5-7H2,1-4H3.
What are the key properties of methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate?
methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxylate is sourced from PubChem (CID 141466115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).