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

C17H16FN3O2S — CID 141466118

IUPACmethyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C)NCC4)nc12
InChIInChI=1S/C17H16FN3O2S/c1-8-15-9(3-4-19-8)5-13(24-15)16-20-12-7-10(18)6-11(14(12)21-16)17(22)23-2/h5-8,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyHSWLTRCUDMNFRB-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.42
Rot. Bonds2

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

methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate (PubChem CID 141466118) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
PubChem CID141466118
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Namemethyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C)NCC4)nc12
InChIInChI=1S/C17H16FN3O2S/c1-8-15-9(3-4-19-8)5-13(24-15)16-20-12-7-10(18)6-11(14(12)21-16)17(22)23-2/h5-8,19H,3-4H2,1-2H3,(H,20,21)
InChIKeyHSWLTRCUDMNFRB-UHFFFAOYSA-N
XLogP3.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate (CID 141466118) is methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C)NCC4)nc12.
What is the InChIKey of methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
The InChIKey is HSWLTRCUDMNFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-8-15-9(3-4-19-8)5-13(24-15)16-20-12-7-10(18)6-11(14(12)21-16)17(22)23-2/h5-8,19H,3-4H2,1-2H3,(H,20,21).
What are the key properties of methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-2-(7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 141466118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).